3-[3-(2-bromoethyl)phenyl]benzonitrile

C15H12BrN — CID 175237983

IUPAC3-[3-(2-bromoethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(CCBr)c2)c1
InChIInChI=1S/C15H12BrN/c16-8-7-12-3-1-5-14(9-12)15-6-2-4-13(10-15)11-17/h1-6,9-10H,7-8H2
InChIKeyTXWAVZFPEIIISK-UHFFFAOYSA-N
MW286.17 g/mol
LogP4.16
Rot. Bonds3

About 3-[3-(2-bromoethyl)phenyl]benzonitrile

3-[3-(2-bromoethyl)phenyl]benzonitrile (PubChem CID 175237983) has the molecular formula C15H12BrN and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-[3-(2-bromoethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(2-bromoethyl)phenyl]benzonitrile
PubChem CID175237983
Molecular FormulaC15H12BrN
Molecular Weight286.17 g/mol
Exact Mass285.02
IUPAC Name3-[3-(2-bromoethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(CCBr)c2)c1
InChIInChI=1S/C15H12BrN/c16-8-7-12-3-1-5-14(9-12)15-6-2-4-13(10-15)11-17/h1-6,9-10H,7-8H2
InChIKeyTXWAVZFPEIIISK-UHFFFAOYSA-N
XLogP4.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 54.16
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

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3-(2,6-dibromophenyl)benzonitrile
CID 153317641
3-[2-(4-hydroxyphenyl)ethyl]benzonitrile
CID 46195954
3-[3-(2-bromoethyl)-2H-1,3-thiazol-4-yl]benzonitrile
CID 175443629
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CID 143041927
(3-cyanophenyl)methyl-trifluoroboranuide
CID 71758057
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3-(3-amino-4,4,4-trifluorobutyl)benzonitrile;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromoethyl)phenyl]benzonitrile?
The IUPAC name of 3-[3-(2-bromoethyl)phenyl]benzonitrile (CID 175237983) is 3-[3-(2-bromoethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3-(2-bromoethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[3-(2-bromoethyl)phenyl]benzonitrile is N#Cc1cccc(-c2cccc(CCBr)c2)c1.
What is the InChIKey of 3-[3-(2-bromoethyl)phenyl]benzonitrile?
The InChIKey is TXWAVZFPEIIISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN/c16-8-7-12-3-1-5-14(9-12)15-6-2-4-13(10-15)11-17/h1-6,9-10H,7-8H2.
What are the key properties of 3-[3-(2-bromoethyl)phenyl]benzonitrile?
3-[3-(2-bromoethyl)phenyl]benzonitrile has a molecular weight of 286.17 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromoethyl)phenyl]benzonitrile is sourced from PubChem (CID 175237983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).