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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 Weight:
137.142 g/mol
Names and Synonyms:
Isoniazid
Zinadon
Vederon
Isonindon
Isonilex
Isonidrin
Isonicotinoylhydrazine
Isonicotan
Isonico
Isonicid
Isoniazide
Isoniazid
Isonex
Isolyn
Isocotin
Isobicina
Isidrina
Hydrazid
Hycozid
Hidrasonil
HIA
Eutizon
Ertuban
Dinacrin
Ditubin
Cotinazin
Armazide
5015 R.P.
FSR 3
Isonicotinic acid hydrazide
4-Pyridinecarboxylic acid, hydrazide
Ipcazide
Solonex
Isokin
Isocaldin
Isonicotinic acid hydrazyde
Lafepe
Mayambutol
Pyridine-4-carbohydrazide
GINK
Dianicotyl
[(4-Pyridinylcarbonyl)oxy]hydrazine
4-(Hydrazinocarbonyl)pyridine
Isozin
4-Pyridinecarboxylic hydrazide
4-Pyridinecarbonylhydrazine
Isonicotinohydrazide
4-Pyridylcarbonylhydrazide
Rimicid
Nicotisan
Eralon
T.B. Razide
Hidranizil
Zidafimia
Armazid
Nidrazid
NSC 9659
Atcotibine
Tubeco
Tubilysin
Nitadon
Hyzyd
Rimitsid
Neoxin
Cedin
Isocid
Isoniazid SA
Rimiphone
Isonicotinoyl hydrazide
Isonicotinic hydrazide
Zonazide
Vazadrine
Unicozyde
Tyvid
Tubomel
Tubicon
Tubazide
Tubazid
Tizide
Tisiodrazida
Tisin
Tibizide
Tibinide
Tekazin
Teebaconin
Tebecid
TB-Vis
Sauterazid
RU-EF-Tb
Robisellin
Rimifon
Retozide
Raumanon
Pyrizidin
Pyricidin
Pycazide
Preparation 6424
Pelazid
Nyscozid
Nydrazid
Niplen
Nikozid
Nidaton
Nicozide
Nicotibina
Niconyl
Nicizina
Nicetal
Niadrin
Nevin
Neumandin
Neoteben
Mybasan
Laniazid
Isozyd
Isozide
Isotebezid
Isonizide
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)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 137.14 g/mol | Legacy Database |
| density | 1.42 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C(NN)C=1C=CN=CC1 None | Legacy Database |
| cas-density | 1.420 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=QRXWMOHMRWLFEY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 171.4 °C None | Legacy Database |
| cas-name | Isoniazid None | Legacy Database |
| LogP | -0.3149000000000006 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.142 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.058911844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 68.00999999999999 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.89060000000001 | RDKit |
