2-bromobenzonitrile

C7H4BrN — CID 16272

IUPAC2-bromobenzonitrile
SMILESN#Cc1ccccc1Br
InChIInChI=1S/C7H4BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H
InChIKeyAFMPMSCZPVNPEM-UHFFFAOYSA-N
MW182.02 g/mol
LogP2.32
Rot. Bonds

About 2-bromobenzonitrile

2-bromobenzonitrile (PubChem CID 16272) has the molecular formula C7H4BrN and a molecular weight of 182.02 g/mol. Its IUPAC name is 2-bromobenzonitrile.

Molecular Properties

Compound Name2-bromobenzonitrile
PubChem CID16272
Molecular FormulaC7H4BrN
Molecular Weight182.02 g/mol
Exact Mass180.95
IUPAC Name2-bromobenzonitrile
SMILESN#Cc1ccccc1Br
InChIInChI=1S/C7H4BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H
InChIKeyAFMPMSCZPVNPEM-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

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Related Compounds

Bromobenzyl Cyanide
CID 22044
2-Bromotoluene
CID 7236
Benzonitrile, 4-bromo-
CID 12162
3-Bromobenzonitrile
CID 23381
Benzeneacetonitrile, 4-bromo-
CID 27914
2-Bromobenzyl bromide
CID 76965
2-(4-Bromobenzylidene)malononitrile
CID 219340
2-Bromostyrene
CID 16264
2-Bromobenzyl cyanide
CID 29625
Benzonitrile, 3-(bromomethyl)-
CID 97249
2-Bromobenzylidenemalononitrile
CID 17605
4-Bromo-2-fluorobenzonitrile
CID 736029

Frequently Asked Questions

What is the IUPAC name of 2-bromobenzonitrile?
The IUPAC name of 2-bromobenzonitrile (CID 16272) is 2-bromobenzonitrile.
What is the SMILES notation for 2-bromobenzonitrile?
The canonical SMILES for 2-bromobenzonitrile is N#Cc1ccccc1Br.
What is the InChIKey of 2-bromobenzonitrile?
The InChIKey is AFMPMSCZPVNPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H.
What are the key properties of 2-bromobenzonitrile?
2-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 2-bromobenzonitrile is sourced from PubChem (CID 16272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).