2-(2-bromophenyl)acetonitrile

C8H6BrN — CID 29625

IUPAC2-(2-bromophenyl)acetonitrile
SMILESN#CCc1ccccc1Br
InChIInChI=1S/C8H6BrN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2
InChIKeyBVCOJESIQPNOIF-UHFFFAOYSA-N
MW196.05 g/mol
LogP2.52
Rot. Bonds1

About 2-(2-bromophenyl)acetonitrile

2-(2-bromophenyl)acetonitrile (PubChem CID 29625) has the molecular formula C8H6BrN and a molecular weight of 196.05 g/mol. Its IUPAC name is 2-(2-bromophenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromophenyl)acetonitrile
PubChem CID29625
Molecular FormulaC8H6BrN
Molecular Weight196.05 g/mol
Exact Mass194.97
IUPAC Name2-(2-bromophenyl)acetonitrile
SMILESN#CCc1ccccc1Br
InChIInChI=1S/C8H6BrN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2
InChIKeyBVCOJESIQPNOIF-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)acetonitrile?
The IUPAC name of 2-(2-bromophenyl)acetonitrile (CID 29625) is 2-(2-bromophenyl)acetonitrile.
What is the SMILES notation for 2-(2-bromophenyl)acetonitrile?
The canonical SMILES for 2-(2-bromophenyl)acetonitrile is N#CCc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)acetonitrile?
The InChIKey is BVCOJESIQPNOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2.
What are the key properties of 2-(2-bromophenyl)acetonitrile?
2-(2-bromophenyl)acetonitrile has a molecular weight of 196.05 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)acetonitrile is sourced from PubChem (CID 29625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).