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Molecule
Isoniazid
CAS: 54-85-3 · C6H7N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 54-85-3
- Molecular Formula
- C6H7N3O
- Molecular Mass
- 137.14 g/mol
Identifiers
CAS Registry Number
54-85-3
SMILES
NNC(=O)c1ccncc1
InChI Key
QRXWMOHMRWLFEY-UHFFFAOYSA-N
InChI
InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
Names and Synonyms
- Isoniazid Common Name
- 4-Pyridinecarboxylic acid, hydrazide Synonym
- Isonicotinic acid hydrazide Synonym
- FSR 3 Synonym
- 5015 R.P. Synonym
- Armazide Synonym
- Cotinazin Synonym
- Ditubin Synonym
- Dinacrin Synonym
- Ertuban Synonym
- Eutizon Synonym
- HIA Synonym
- Hidrasonil Synonym
- Hycozid Synonym
- Hydrazid Synonym
- Isidrina Synonym
- Isobicina Synonym
- Isocotin Synonym
- Isolyn Synonym
- Isonex Synonym
- Isoniazid Synonym
- Isoniazide Synonym
- Isonicid Synonym
- Isonico Synonym
- Isonicotan Synonym
- Isonicotinoylhydrazine Synonym
- Isonidrin Synonym
- Isonilex Synonym
- Isonindon Synonym
- Isonizide Synonym
- Isotebezid Synonym
- Isozide Synonym
- Isozyd Synonym
- Laniazid Synonym
- Mybasan Synonym
- Neoteben Synonym
- Neumandin Synonym
- Nevin Synonym
- Niadrin Synonym
- Nicetal Synonym
- Nicizina Synonym
- Niconyl Synonym
- Nicotibina Synonym
- Nicozide Synonym
- Nidaton Synonym
- Nikozid Synonym
- Niplen Synonym
- Nydrazid Synonym
- Nyscozid Synonym
- Pelazid Synonym
- Preparation 6424 Synonym
- Pycazide Synonym
- Pyricidin Synonym
- Pyrizidin Synonym
- Raumanon Synonym
- Retozide Synonym
- Rimifon Synonym
- Robisellin Synonym
- RU-EF-Tb Synonym
- Sauterazid Synonym
- TB-Vis Synonym
- Tebecid Synonym
- Teebaconin Synonym
- Tekazin Synonym
- Tibinide Synonym
- Tibizide Synonym
- Tisin Synonym
- Tisiodrazida Synonym
- Tizide Synonym
- Tubazid Synonym
- Tubazide Synonym
- Tubicon Synonym
- Tubomel Synonym
- Tyvid Synonym
- Unicozyde Synonym
- Vazadrine Synonym
- Vederon Synonym
- Zinadon Synonym
- Zonazide Synonym
- Isonicotinic hydrazide Synonym
- Isonicotinoyl hydrazide Synonym
- Rimiphone Synonym
- Isoniazid SA Synonym
- Isocid Synonym
- Cedin Synonym
- Neoxin Synonym
- Rimitsid Synonym
- Hyzyd Synonym
- Nitadon Synonym
- Tubilysin Synonym
- Tubeco Synonym
- Atcotibine Synonym
- NSC 9659 Synonym
- Nidrazid Synonym
- Armazid Synonym
- Zidafimia Synonym
- Hidranizil Synonym
- T.B. Razide Synonym
- Eralon Synonym
- Nicotisan Synonym
- Rimicid Synonym
- 4-Pyridylcarbonylhydrazide Synonym
- Isonicotinohydrazide Synonym
- 4-Pyridinecarbonylhydrazine Synonym
- 4-Pyridinecarboxylic hydrazide Synonym
- Isozin Synonym
- 4-(Hydrazinocarbonyl)pyridine Synonym
- [(4-Pyridinylcarbonyl)oxy]hydrazine Synonym
- Dianicotyl Synonym
- GINK Synonym
- Pyridine-4-carbohydrazide Synonym
- Mayambutol Synonym
- Lafepe Synonym
- Isonicotinic acid hydrazyde Synonym
- Isocaldin Synonym
- Isokin Synonym
- Solonex Synonym
- Ipcazide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.14 g/mol | CAS Common Chemistry |
| 137.142 g/mol | RDKit | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.420 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(NN)C=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=QRXWMOHMRWLFEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171.4 °C | CAS Common Chemistry |
| Name | Isoniazid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.00999999999999 Ų | RDKit |
| 68.01 Ų | RDKit | |
| 67.48 Ų | chempirical lib | |
| LogP | -0.3149000000000006 | RDKit |
| -0.3149 | RDKit | |
| -0.34 | chempirical lib | |
| Molar Refractivity | 35.89060000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 137.058911844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 137.14 g/mol; density = 1.420 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7N3O.
