4-Amino-3-nitrobenzonitrile

C₇H₅N₃O₂CAS 6393-40-4163.14 g/mol

Open in Covalent MOL file

Nitrile Nitro Primary amine

Properties

Molecular formula: C₇H₅N₃O₂
Molar mass: 163.14 g/mol
Exact mass: 163.0382 Da
Melting point: 159–160 °C
logP: 1.05Crippen estimate
Polar surface area: 93.0 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed10.9% of notifiers
H312 Harmful in contact with skin10.9% of notifiers
H315 Causes skin irritation97.8% of notifiers
H319 Causes serious eye irritation97.8% of notifiers
H332 Harmful if inhaled10.9% of notifiers
H335 May cause respiratory irritation95.7% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

6393-40-4

SMILES

N#Cc1ccc(N)c([N+](=O)[O-])c1

InChIKey

JAHADAZIDZMHOP-UHFFFAOYSA-N

InChI

InChI=1S/C7H5N3O2/c8-4-5-1-2-6(9)7(3-5)10(11)12/h1-3H,9H2

Weigh it out

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

Names and synonyms

4 names

Benzonitrile, 4-amino-3-nitro-
2-Nitro-4-cyanoaniline
4-Cyano-2-nitroaniline
3-Nitro-4-aminobenzonitrile

Work with 4-Amino-3-nitrobenzonitrile

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

Similar compounds

4-Fluoro-3-nitrobenzonitrile1009-35-463 % similar 4-Cyano-2-nitrophenol3272-08-063 % similar 4-Bromo-3-nitrobenzonitrile89642-49-963 % similar 4-Methyl-3-nitrobenzonitrile939-79-763 % similar 4-Chloro-3-nitrobenzonitrile939-80-063 % similar 4-Amino-3-nitrophenol610-81-159 % similar 3-Fluoro-4-nitrobenzonitrile218632-01-059 % similar 3-Methyl-4-nitrobenzonitrile96784-54-259 % 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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