2-[bromo(phenyl)methyl]benzonitrile

C14H10BrN — CID 13244726

IUPAC2-[bromo(phenyl)methyl]benzonitrile
SMILESN#Cc1ccccc1C(Br)c1ccccc1
InChIInChI=1S/C14H10BrN/c15-14(11-6-2-1-3-7-11)13-9-5-4-8-12(13)10-16/h1-9,14H
InChIKeyPYLCIHIEQKDGKH-UHFFFAOYSA-N
MW272.15 g/mol
LogP4.04
Rot. Bonds2

About 2-[bromo(phenyl)methyl]benzonitrile

2-[bromo(phenyl)methyl]benzonitrile (PubChem CID 13244726) has the molecular formula C14H10BrN and a molecular weight of 272.15 g/mol. Its IUPAC name is 2-[bromo(phenyl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[bromo(phenyl)methyl]benzonitrile
PubChem CID13244726
Molecular FormulaC14H10BrN
Molecular Weight272.15 g/mol
Exact Mass271.00
IUPAC Name2-[bromo(phenyl)methyl]benzonitrile
SMILESN#Cc1ccccc1C(Br)c1ccccc1
InChIInChI=1S/C14H10BrN/c15-14(11-6-2-1-3-7-11)13-9-5-4-8-12(13)10-16/h1-9,14H
InChIKeyPYLCIHIEQKDGKH-UHFFFAOYSA-N
XLogP4.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 54.04
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

2-[amino(phenyl)methyl]benzonitrile;hydrochloride
CID 172834472
2-(difluoromethyl)benzonitrile
CID 57421356
2-(1-cyano-4-hydroxy-2-phenylbutyl)benzonitrile
CID 90479965
1-[bromo(phenyl)methyl]-2-methylbenzene
CID 12875470
ethane;bis(2-propan-2-ylbenzonitrile)
CID 67297775
1-[bromo(phenyl)methyl]-2-iodobenzene
CID 63437081
2-[amino(hydroxy)methyl]benzonitrile
CID 22991713
(2R)-2-bromo-2-phenylacetonitrile
CID 40572467
azane;benzene-1,2-dicarbonitrile
CID 141338892
benzene-1,2-dicarbonitrile;tetrahydrofluoride
CID 174356358
benzene-1,2-dicarbonitrile;dihydrochloride
CID 66675666
2-[(S)-bromo(phenyl)methyl]benzoic acid
CID 99639138

Frequently Asked Questions

What is the IUPAC name of 2-[bromo(phenyl)methyl]benzonitrile?
The IUPAC name of 2-[bromo(phenyl)methyl]benzonitrile (CID 13244726) is 2-[bromo(phenyl)methyl]benzonitrile.
What is the SMILES notation for 2-[bromo(phenyl)methyl]benzonitrile?
The canonical SMILES for 2-[bromo(phenyl)methyl]benzonitrile is N#Cc1ccccc1C(Br)c1ccccc1.
What is the InChIKey of 2-[bromo(phenyl)methyl]benzonitrile?
The InChIKey is PYLCIHIEQKDGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN/c15-14(11-6-2-1-3-7-11)13-9-5-4-8-12(13)10-16/h1-9,14H.
What are the key properties of 2-[bromo(phenyl)methyl]benzonitrile?
2-[bromo(phenyl)methyl]benzonitrile has a molecular weight of 272.15 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo(phenyl)methyl]benzonitrile is sourced from PubChem (CID 13244726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).