2-bromo-3-(2-bromophenyl)propanenitrile

C9H7Br2N — CID 82124411

IUPAC2-bromo-3-(2-bromophenyl)propanenitrile
SMILESN#CC(Br)Cc1ccccc1Br
InChIInChI=1S/C9H7Br2N/c10-8(6-12)5-7-3-1-2-4-9(7)11/h1-4,8H,5H2
InChIKeyJQEAQKWIEHAONZ-UHFFFAOYSA-N
MW288.97 g/mol
LogP3.28
Rot. Bonds2

About 2-bromo-3-(2-bromophenyl)propanenitrile

2-bromo-3-(2-bromophenyl)propanenitrile (PubChem CID 82124411) has the molecular formula C9H7Br2N and a molecular weight of 288.97 g/mol. Its IUPAC name is 2-bromo-3-(2-bromophenyl)propanenitrile.

Molecular Properties

Compound Name2-bromo-3-(2-bromophenyl)propanenitrile
PubChem CID82124411
Molecular FormulaC9H7Br2N
Molecular Weight288.97 g/mol
Exact Mass286.89
IUPAC Name2-bromo-3-(2-bromophenyl)propanenitrile
SMILESN#CC(Br)Cc1ccccc1Br
InChIInChI=1S/C9H7Br2N/c10-8(6-12)5-7-3-1-2-4-9(7)11/h1-4,8H,5H2
InChIKeyJQEAQKWIEHAONZ-UHFFFAOYSA-N
XLogP3.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.97
LogP ≤ 53.28
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

3-(2-bromophenyl)-2-trimethylsilyloxypropanenitrile
CID 141252401
1-bromo-2-(2,2-dimethoxyethyl)benzene
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1-(2-bromophenyl)pent-4-yn-2-amine
CID 62828473
2-[[2-(2,2-dicyanoethyl)phenyl]methyl]propanedinitrile
CID 102329696
3-(2-bromophenyl)-1,1-difluoropropan-2-ol
CID 112699172
1-bromo-2-(3,3,3-trifluoro-2-methylpropyl)benzene
CID 134968828
(2R)-3-(2-bromophenyl)-1,1,1-trifluoropropan-2-amine
CID 97110840
2-[[(2-bromophenyl)methylamino]methyl]butanenitrile
CID 115253867
2-amino-3-(2-bromophenyl)propanamide
CID 15926062
2-[(2-bromophenyl)methyl]-3,3-difluoropropan-1-amine
CID 84729687
(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
1-(2-bromophenyl)-3-methylsulfanylpropan-2-ol
CID 62692341

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(2-bromophenyl)propanenitrile?
The IUPAC name of 2-bromo-3-(2-bromophenyl)propanenitrile (CID 82124411) is 2-bromo-3-(2-bromophenyl)propanenitrile.
What is the SMILES notation for 2-bromo-3-(2-bromophenyl)propanenitrile?
The canonical SMILES for 2-bromo-3-(2-bromophenyl)propanenitrile is N#CC(Br)Cc1ccccc1Br.
What is the InChIKey of 2-bromo-3-(2-bromophenyl)propanenitrile?
The InChIKey is JQEAQKWIEHAONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2N/c10-8(6-12)5-7-3-1-2-4-9(7)11/h1-4,8H,5H2.
What are the key properties of 2-bromo-3-(2-bromophenyl)propanenitrile?
2-bromo-3-(2-bromophenyl)propanenitrile has a molecular weight of 288.97 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(2-bromophenyl)propanenitrile is sourced from PubChem (CID 82124411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).