4-(1,2-dibromo-2-phenylethyl)benzonitrile

C15H11Br2N — CID 13431601

IUPAC4-(1,2-dibromo-2-phenylethyl)benzonitrile
SMILESN#Cc1ccc(C(Br)C(Br)c2ccccc2)cc1
InChIInChI=1S/C15H11Br2N/c16-14(12-4-2-1-3-5-12)15(17)13-8-6-11(10-18)7-9-13/h1-9,14-15H
InChIKeyUZVNDQIZNIXLNN-UHFFFAOYSA-N
MW365.07 g/mol
LogP5.13
Rot. Bonds3

About 4-(1,2-dibromo-2-phenylethyl)benzonitrile

4-(1,2-dibromo-2-phenylethyl)benzonitrile (PubChem CID 13431601) has the molecular formula C15H11Br2N and a molecular weight of 365.07 g/mol. Its IUPAC name is 4-(1,2-dibromo-2-phenylethyl)benzonitrile.

Molecular Properties

Compound Name4-(1,2-dibromo-2-phenylethyl)benzonitrile
PubChem CID13431601
Molecular FormulaC15H11Br2N
Molecular Weight365.07 g/mol
Exact Mass362.93
IUPAC Name4-(1,2-dibromo-2-phenylethyl)benzonitrile
SMILESN#Cc1ccc(C(Br)C(Br)c2ccccc2)cc1
InChIInChI=1S/C15H11Br2N/c16-14(12-4-2-1-3-5-12)15(17)13-8-6-11(10-18)7-9-13/h1-9,14-15H
InChIKeyUZVNDQIZNIXLNN-UHFFFAOYSA-N
XLogP5.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.07
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(1,2-dibromo-2-phenylethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850
[(1R,2R)-1,2-dibromo-2-phenylethyl]benzene
CID 3010073
[(1S,2S)-1,2-dibromo-2-phenylethyl]benzene
CID 10969851
4-[amino-[[amino(phenyl)methyl]amino]methyl]benzonitrile
CID 155017019
4-(1,2-diphenylethyl)benzonitrile
CID 10039481
(14N)benzonitrile
CID 102268532
4-[(4-cyanophenyl)-(4-phenylphenyl)methyl]benzonitrile
CID 150609775
3-bromo-2,3-diphenylpropanenitrile
CID 14451941
4-[(1R,2S)-1,2-dibromo-3-(4-cyanophenyl)-3-oxopropyl]benzonitrile
CID 124565560
4-(1,2-dibromoethyl)benzonitrile
CID 147919374
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dibromo-2-phenylethyl)benzonitrile?
The IUPAC name of 4-(1,2-dibromo-2-phenylethyl)benzonitrile (CID 13431601) is 4-(1,2-dibromo-2-phenylethyl)benzonitrile.
What is the SMILES notation for 4-(1,2-dibromo-2-phenylethyl)benzonitrile?
The canonical SMILES for 4-(1,2-dibromo-2-phenylethyl)benzonitrile is N#Cc1ccc(C(Br)C(Br)c2ccccc2)cc1.
What is the InChIKey of 4-(1,2-dibromo-2-phenylethyl)benzonitrile?
The InChIKey is UZVNDQIZNIXLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2N/c16-14(12-4-2-1-3-5-12)15(17)13-8-6-11(10-18)7-9-13/h1-9,14-15H.
What are the key properties of 4-(1,2-dibromo-2-phenylethyl)benzonitrile?
4-(1,2-dibromo-2-phenylethyl)benzonitrile has a molecular weight of 365.07 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dibromo-2-phenylethyl)benzonitrile is sourced from PubChem (CID 13431601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).