2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile

C17H14BrNO — CID 62830847

IUPAC2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile
SMILESN#CC(C(=O)CCc1ccccc1)c1ccccc1Br
InChIInChI=1S/C17H14BrNO/c18-16-9-5-4-8-14(16)15(12-19)17(20)11-10-13-6-2-1-3-7-13/h1-9,15H,10-11H2
InChIKeyKJMXRHFCGUEFPD-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.26
Rot. Bonds5

About 2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile

2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile (PubChem CID 62830847) has the molecular formula C17H14BrNO and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile.

Molecular Properties

Compound Name2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile
PubChem CID62830847
Molecular FormulaC17H14BrNO
Molecular Weight328.21 g/mol
Exact Mass327.03
IUPAC Name2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile
SMILESN#CC(C(=O)CCc1ccccc1)c1ccccc1Br
InChIInChI=1S/C17H14BrNO/c18-16-9-5-4-8-14(16)15(12-19)17(20)11-10-13-6-2-1-3-7-13/h1-9,15H,10-11H2
InChIKeyKJMXRHFCGUEFPD-UHFFFAOYSA-N
XLogP4.26
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chlorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
CID 62503456
2-(4-nitrophenyl)-3-oxo-5-phenylpentanenitrile
CID 11493076
methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
CID 97049195
2-(2-bromophenyl)-4,4-dimethyl-3-oxohexanenitrile
CID 55118131
3-(2-bromophenyl)-3-cyanopropanoic acid
CID 82298706
1-(2-bromo-5-fluorophenyl)-1-hydroxy-4-phenylbutan-2-one
CID 51032694
(2R)-N-benzyl-2-cyano-3-oxo-5-phenylpentanamide
CID 94812739
2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
CID 62828763
4-bromo-1-phenylpentan-3-one
CID 121216753
2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
CID 62503285
2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 65152944
2-(2-methoxyphenyl)-3-oxo-4-phenylbutanenitrile
CID 174608687

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile?
The IUPAC name of 2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile (CID 62830847) is 2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile.
What is the SMILES notation for 2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile?
The canonical SMILES for 2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile is N#CC(C(=O)CCc1ccccc1)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile?
The InChIKey is KJMXRHFCGUEFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO/c18-16-9-5-4-8-14(16)15(12-19)17(20)11-10-13-6-2-1-3-7-13/h1-9,15H,10-11H2.
What are the key properties of 2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile?
2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile has a molecular weight of 328.21 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile is sourced from PubChem (CID 62830847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).