2-bromo-2-phenylacetonitrile

C8H6BrN — CID 22044

IUPAC2-bromo-2-phenylacetonitrile
SMILESN#CC(Br)c1ccccc1
InChIInChI=1S/C8H6BrN/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8H
InChIKeyXUHFBOUSHUEAQZ-UHFFFAOYSA-N
MW196.05 g/mol
LogP2.65
Rot. Bonds1

About 2-bromo-2-phenylacetonitrile

2-bromo-2-phenylacetonitrile (PubChem CID 22044) has the molecular formula C8H6BrN and a molecular weight of 196.05 g/mol. Its IUPAC name is 2-bromo-2-phenylacetonitrile.

Molecular Properties

Compound Name2-bromo-2-phenylacetonitrile
PubChem CID22044
Molecular FormulaC8H6BrN
Molecular Weight196.05 g/mol
Exact Mass194.97
IUPAC Name2-bromo-2-phenylacetonitrile
SMILESN#CC(Br)c1ccccc1
InChIInChI=1S/C8H6BrN/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8H
InChIKeyXUHFBOUSHUEAQZ-UHFFFAOYSA-N
XLogP2.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.05
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Benzonitrile
CID 7505
Phenylacetonitrile
CID 8794
Phenethyl bromide
CID 7666
Benzenepropanenitrile
CID 12581
Benzeneacetonitrile, 4-fluoro-
CID 68016
(1,2-Dibromoethyl)benzene
CID 7145
(1-Bromoethyl)benzene
CID 11454
Benzenebutanenitrile
CID 74897
Benzonitrile, 4-bromo-
CID 12162
3-Bromobenzonitrile
CID 23381
Benzeneacetonitrile, 4-bromo-
CID 27914
Benzonitrile, 3-(bromomethyl)-
CID 97249

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-phenylacetonitrile?
The IUPAC name of 2-bromo-2-phenylacetonitrile (CID 22044) is 2-bromo-2-phenylacetonitrile.
What is the SMILES notation for 2-bromo-2-phenylacetonitrile?
The canonical SMILES for 2-bromo-2-phenylacetonitrile is N#CC(Br)c1ccccc1.
What is the InChIKey of 2-bromo-2-phenylacetonitrile?
The InChIKey is XUHFBOUSHUEAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8H.
What are the key properties of 2-bromo-2-phenylacetonitrile?
2-bromo-2-phenylacetonitrile has a molecular weight of 196.05 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-phenylacetonitrile is sourced from PubChem (CID 22044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).