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Isoniazid
CAS: 54-85-3 | C6H7N3O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
54-85-3
Molecular Formula:
C6H7N3O
Molecular Mass:
137.14 g/mol
Names and Synonyms:
Isoniazid
4-Pyridinecarboxylic acid, hydrazide
Isonicotinic acid hydrazide
FSR 3
5015 R.P.
Armazide
Cotinazin
Ditubin
Dinacrin
Ertuban
Eutizon
HIA
Hidrasonil
Hycozid
Hydrazid
Isidrina
Isobicina
Isocotin
Isolyn
Isonex
Isoniazid
Isoniazide
Isonicid
Isonico
Isonicotan
Isonicotinoylhydrazine
Isonidrin
Isonilex
Isonindon
Isonizide
Isotebezid
Isozide
Isozyd
Laniazid
Mybasan
Neoteben
Neumandin
Nevin
Niadrin
Nicetal
Nicizina
Niconyl
Nicotibina
Nicozide
Nidaton
Nikozid
Niplen
Nydrazid
Nyscozid
Pelazid
Preparation 6424
Pycazide
Pyricidin
Pyrizidin
Raumanon
Retozide
Rimifon
Robisellin
RU-EF-Tb
Sauterazid
TB-Vis
Tebecid
Teebaconin
Tekazin
Tibinide
Tibizide
Tisin
Tisiodrazida
Tizide
Tubazid
Tubazide
Tubicon
Tubomel
Tyvid
Unicozyde
Vazadrine
Vederon
Zinadon
Zonazide
Isonicotinic hydrazide
Isonicotinoyl hydrazide
Rimiphone
Isoniazid SA
Isocid
Cedin
Neoxin
Rimitsid
Hyzyd
Nitadon
Tubilysin
Tubeco
Atcotibine
NSC 9659
Nidrazid
Armazid
Zidafimia
Hidranizil
T.B. Razide
Eralon
Nicotisan
Rimicid
4-Pyridylcarbonylhydrazide
Isonicotinohydrazide
4-Pyridinecarbonylhydrazine
4-Pyridinecarboxylic hydrazide
Isozin
4-(Hydrazinocarbonyl)pyridine
[(4-Pyridinylcarbonyl)oxy]hydrazine
Dianicotyl
GINK
Pyridine-4-carbohydrazide
Mayambutol
Lafepe
Isonicotinic acid hydrazyde
Isocaldin
Isokin
Solonex
Ipcazide
Identifiers:
SMILES:
NNC(=O)c1ccncc1
InChI:
InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
Key Properties
Melting Point
171.4 °C
CAS Common Chemistry
Density
1.42 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.14 g/mol | CAS Common Chemistry |
| 137.142 g/mol | RDKit | |
| 137.058911844 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 |
| LogP | -0.3149000000000006 | RDKit |
| Molar Refractivity | 35.89060000000001 | RDKit |
