5-Nitrobenzimidazole

C₇H₅N₃O₂CAS 94-52-0163.14 g/mol

Open in Covalent MOL file

Nitro

Properties

Molecular formula: C₇H₅N₃O₂
Molar mass: 163.14 g/mol
Exact mass: 163.0382 Da
Melting point: 203 °C
Water solubility: < 100 mg/L (16.5 °C)
logP: 1.47Crippen estimate
Polar surface area: 71.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation83.7% of notifiers
H319 Causes serious eye irritation83.7% of notifiers
H335 May cause respiratory irritation83.7% of notifiers
H351 Suspected of causing cancer10.2% of notifiers
H412 Harmful to aquatic life with long lasting effects10.2% of notifiers

Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

94-52-0

SMILES

O=[N+]([O-])c1ccc2nc[nH]c2c1

InChIKey

XPAZGLFMMUODDK-UHFFFAOYSA-N

InChI

InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names

1H-Benzimidazole, 6-nitro-
Benzimidazole, 5-nitro-
1H-Benzimidazole, 5-nitro-
Benzimidazole, 5(or 6)-nitro-
6-Nitro-1H-benzimidazole
6-Nitrobenzimidazole
5(6)-Nitrobenzimidazole
NSC 3068
NSC 58858
5-Nitro-1H-benzimidazole

Work with 5-Nitrobenzimidazole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

6-Nitrobenzimidazole nitrate27896-84-0Salt

Similar compounds

5-Nitrobenzotriazole2338-12-758 % similar 2-Mercapto-5-nitrobenzimidazole6325-91-354 % similar 1,3-Dihydro-5-nitro-2H-benzimidazol-2-one93-84-554 % similar 6-Nitroindole4769-96-453 % similar 6-Nitrobenzothiazole2942-06-550 % similar 6-Nitro-2-(trifluoromethyl)-1H-benzimidazole327-19-550 % similar 6-Nitroquinoline613-50-350 % similar 5-Methylbenzimidazole614-97-150 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Nitro-1H-pyrrolo[2,3-B]pyridine101083-92-5 1H-Pyrazolo[3,4-B]pyridine-3-carboxylicacid(9ci)116855-08-4 Imidazo(1,2-b)pyridazine-2-carboxylic acid160911-42-2 2-Cyano-4-nitroaniline17420-30-3 3-Nitro-7-azaindole23709-47-9 Benzotriazole-5-carboxylic acid23814-12-2 6-Nitroimidazo[1,2-A]pyridine25045-82-3 Pyrazolo[1,5-A]pyrimidine-3-carboxylic acid25940-35-6

Elsewhere

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