2-[3-(2-bromophenyl)propyl]benzonitrile

C16H14BrN — CID 102008696

IUPAC2-[3-(2-bromophenyl)propyl]benzonitrile
SMILESN#Cc1ccccc1CCCc1ccccc1Br
InChIInChI=1S/C16H14BrN/c17-16-11-4-3-7-14(16)10-5-9-13-6-1-2-8-15(13)12-18/h1-4,6-8,11H,5,9-10H2
InChIKeyJJENHSCOPVRNTE-UHFFFAOYSA-N
MW300.20 g/mol
LogP4.50
Rot. Bonds4

About 2-[3-(2-bromophenyl)propyl]benzonitrile

2-[3-(2-bromophenyl)propyl]benzonitrile (PubChem CID 102008696) has the molecular formula C16H14BrN and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-[3-(2-bromophenyl)propyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(2-bromophenyl)propyl]benzonitrile
PubChem CID102008696
Molecular FormulaC16H14BrN
Molecular Weight300.20 g/mol
Exact Mass299.03
IUPAC Name2-[3-(2-bromophenyl)propyl]benzonitrile
SMILESN#Cc1ccccc1CCCc1ccccc1Br
InChIInChI=1S/C16H14BrN/c17-16-11-4-3-7-14(16)10-5-9-13-6-1-2-8-15(13)12-18/h1-4,6-8,11H,5,9-10H2
InChIKeyJJENHSCOPVRNTE-UHFFFAOYSA-N
XLogP4.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-bromoethyl)benzonitrile
CID 57227888
2-[3-[3-(2-cyanophenyl)propylsulfanyl]propyl]benzonitrile
CID 141010683
2-(3-nitropropyl)benzonitrile
CID 24977685
2-[3-(dimethylamino)propyl]benzonitrile
CID 10702796
2-(2-aminoethyl)benzonitrile;hydrochloride
CID 50999321
2-[(2-cyanophenyl)methyl]benzonitrile
CID 19390291
2-(2-ethoxyethyl)benzonitrile
CID 134604790
2-[3-[(2-bromophenyl)methoxy]propoxy]benzonitrile
CID 82808257
2-(iodomethyl)benzonitrile
CID 64788563
CID 143152957
CID 143152957
2-(disulfanylmethyl)benzonitrile
CID 129166885
3-(6-bromohexyl)-2-hydroxybenzonitrile
CID 140526945

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromophenyl)propyl]benzonitrile?
The IUPAC name of 2-[3-(2-bromophenyl)propyl]benzonitrile (CID 102008696) is 2-[3-(2-bromophenyl)propyl]benzonitrile.
What is the SMILES notation for 2-[3-(2-bromophenyl)propyl]benzonitrile?
The canonical SMILES for 2-[3-(2-bromophenyl)propyl]benzonitrile is N#Cc1ccccc1CCCc1ccccc1Br.
What is the InChIKey of 2-[3-(2-bromophenyl)propyl]benzonitrile?
The InChIKey is JJENHSCOPVRNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN/c17-16-11-4-3-7-14(16)10-5-9-13-6-1-2-8-15(13)12-18/h1-4,6-8,11H,5,9-10H2.
What are the key properties of 2-[3-(2-bromophenyl)propyl]benzonitrile?
2-[3-(2-bromophenyl)propyl]benzonitrile has a molecular weight of 300.20 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromophenyl)propyl]benzonitrile is sourced from PubChem (CID 102008696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).