4-Amino-3-bromobenzonitrile

C7H5BrN2CAS 50397-74-5197.03 g/mol

Open in Covalent MOL file
NBrNH2
Aryl halideNitrilePrimary amine

Properties

Molecular formula
C7H5BrN2
Molar mass
197.03 g/mol
Exact mass
195.9636 Da
logP
1.90Crippen estimate
Polar surface area
49.8 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P501

Identifiers

CAS number
50397-74-5
SMILES
C1=CC(=C(C=C1C#N)Br)N
InChIKey
POESQIHWIIWNJL-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrN2/c8-6-3-5(4-9)1-2-7(6)10/h1-3H,10H2

Weigh it out

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Work with 4-Amino-3-bromobenzonitrile

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

3,4-Diaminobenzonitrile17626-40-364 % similar 4-Amino-3-chlorobenzonitrile21803-75-856 % similar 3-Bromo-4-hydroxybenzonitrile2315-86-856 % similar 3-Bromo-4-methylbenzonitrile42872-74-256 % similar 4-Amino-3-fluorobenzonitrile63069-50-156 % similar 4-Amino-3-methylbenzonitrile78881-21-756 % similar 3-Bromo-4-fluorobenzonitrile79630-23-256 % similar 3-Bromo-4-chlorobenzonitrile948549-53-956 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Bromo-4-azaindole1000341-51-4 2-Bromo-5-cyano-4-picoline1003711-35-0 5-Bromopyrazolo[1,5-A]pyridine1060812-84-1 2-Amino-3-bromobenzonitrile114344-60-4 5-Bromo-1H-pyrrolo[2,3-c]pyridine1215387-58-8 6-Bromopyrazolo(1,5-a)pyridine1264193-11-4 6-Bromo-1H-pyrrolo[2,3-B]pyridine143468-13-7 5-Bromo-3-methylpyridine-2-carbonitrile156072-86-5

Elsewhere

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