2-[4-(bromomethyl)phenyl]acetonitrile

C9H8BrN — CID 14342076

IUPAC2-[4-(bromomethyl)phenyl]acetonitrile
SMILESN#CCc1ccc(CBr)cc1
InChIInChI=1S/C9H8BrN/c10-7-9-3-1-8(2-4-9)5-6-11/h1-4H,5,7H2
InChIKeyZXWFTUPJHKAEHY-UHFFFAOYSA-N
MW210.07 g/mol
LogP2.65
Rot. Bonds2

About 2-[4-(bromomethyl)phenyl]acetonitrile

2-[4-(bromomethyl)phenyl]acetonitrile (PubChem CID 14342076) has the molecular formula C9H8BrN and a molecular weight of 210.07 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(bromomethyl)phenyl]acetonitrile
PubChem CID14342076
Molecular FormulaC9H8BrN
Molecular Weight210.07 g/mol
Exact Mass208.98
IUPAC Name2-[4-(bromomethyl)phenyl]acetonitrile
SMILESN#CCc1ccc(CBr)cc1
InChIInChI=1S/C9H8BrN/c10-7-9-3-1-8(2-4-9)5-6-11/h1-4H,5,7H2
InChIKeyZXWFTUPJHKAEHY-UHFFFAOYSA-N
XLogP2.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.07
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

Phenylacetonitrile
CID 8794
Bromobenzyl Cyanide
CID 22044
Phenethyl bromide
CID 7666
p-Xylyl bromide
CID 7721
Benzenepropanenitrile
CID 12581
4-Isopropylbenzonitrile
CID 26289
1,4-Bis(bromomethyl)benzene
CID 69335
Benzenebutanenitrile
CID 74897
(1,1'-Biphenyl)-4-carbonitrile
CID 18021
(4-tert-Butylphenyl)acetonitrile
CID 76784
Benzeneacetonitrile, 4-bromo-
CID 27914
Benzonitrile, 3-(bromomethyl)-
CID 97249

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(bromomethyl)phenyl]acetonitrile (CID 14342076) is 2-[4-(bromomethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(bromomethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(bromomethyl)phenyl]acetonitrile is N#CCc1ccc(CBr)cc1.
What is the InChIKey of 2-[4-(bromomethyl)phenyl]acetonitrile?
The InChIKey is ZXWFTUPJHKAEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN/c10-7-9-3-1-8(2-4-9)5-6-11/h1-4H,5,7H2.
What are the key properties of 2-[4-(bromomethyl)phenyl]acetonitrile?
2-[4-(bromomethyl)phenyl]acetonitrile has a molecular weight of 210.07 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)phenyl]acetonitrile is sourced from PubChem (CID 14342076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).