3-bromobenzonitrile

C7H4BrN — CID 23381

IUPAC3-bromobenzonitrile
SMILESN#Cc1cccc(Br)c1
InChIInChI=1S/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H
InChIKeySTXAVEHFKAXGOX-UHFFFAOYSA-N
MW182.02 g/mol
LogP2.32
Rot. Bonds

About 3-bromobenzonitrile

3-bromobenzonitrile (PubChem CID 23381) has the molecular formula C7H4BrN and a molecular weight of 182.02 g/mol. Its IUPAC name is 3-bromobenzonitrile.

Molecular Properties

Compound Name3-bromobenzonitrile
PubChem CID23381
Molecular FormulaC7H4BrN
Molecular Weight182.02 g/mol
Exact Mass180.95
IUPAC Name3-bromobenzonitrile
SMILESN#Cc1cccc(Br)c1
InChIInChI=1S/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H
InChIKeySTXAVEHFKAXGOX-UHFFFAOYSA-N
XLogP2.32
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.02
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-bromobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bromobenzyl Cyanide
CID 22044
3-Bromotoluene
CID 11560
Benzonitrile, 4-bromo-
CID 12162
Benzeneacetonitrile, 4-bromo-
CID 27914
2-Bromobenzonitrile
CID 16272
2-(4-Bromobenzylidene)malononitrile
CID 219340
2-Bromobenzyl cyanide
CID 29625
Benzonitrile, 3-(bromomethyl)-
CID 97249
3-Bromobenzyl bromide
CID 69979
2-Bromobenzylidenemalononitrile
CID 17605
4-Bromo-2-fluorobenzonitrile
CID 736029
3-Bromostyrene
CID 74870

Frequently Asked Questions

What is the IUPAC name of 3-bromobenzonitrile?
The IUPAC name of 3-bromobenzonitrile (CID 23381) is 3-bromobenzonitrile.
What is the SMILES notation for 3-bromobenzonitrile?
The canonical SMILES for 3-bromobenzonitrile is N#Cc1cccc(Br)c1.
What is the InChIKey of 3-bromobenzonitrile?
The InChIKey is STXAVEHFKAXGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H.
What are the key properties of 3-bromobenzonitrile?
3-bromobenzonitrile has a molecular weight of 182.02 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobenzonitrile is sourced from PubChem (CID 23381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).