3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile

C16H12BrNO — CID 43629950

IUPAC3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile
SMILESCc1cc(Br)ccc1C(=O)C(C#N)c1ccccc1
InChIInChI=1S/C16H12BrNO/c1-11-9-13(17)7-8-14(11)16(19)15(10-18)12-5-3-2-4-6-12/h2-9,15H,1H3
InChIKeyLOZGDSFOABCDKW-UHFFFAOYSA-N
MW314.18 g/mol
LogP4.25
Rot. Bonds3

About 3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile

3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile (PubChem CID 43629950) has the molecular formula C16H12BrNO and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile
PubChem CID43629950
Molecular FormulaC16H12BrNO
Molecular Weight314.18 g/mol
Exact Mass313.01
IUPAC Name3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile
SMILESCc1cc(Br)ccc1C(=O)C(C#N)c1ccccc1
InChIInChI=1S/C16H12BrNO/c1-11-9-13(17)7-8-14(11)16(19)15(10-18)12-5-3-2-4-6-12/h2-9,15H,1H3
InChIKeyLOZGDSFOABCDKW-UHFFFAOYSA-N
XLogP4.25
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile 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

3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 62829978
3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525408
3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80523673
2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
CID 43334122
3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 65308161
3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333825
3-(3-bromo-5-methylphenyl)-3-oxo-2-phenylpropanenitrile
CID 104853026
3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 65308011
3-(5-bromo-2-chlorophenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 62829977
2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096946
2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile
CID 43560769
2-(3-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096954

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile?
The IUPAC name of 3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile (CID 43629950) is 3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile.
What is the SMILES notation for 3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile?
The canonical SMILES for 3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile is Cc1cc(Br)ccc1C(=O)C(C#N)c1ccccc1.
What is the InChIKey of 3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile?
The InChIKey is LOZGDSFOABCDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO/c1-11-9-13(17)7-8-14(11)16(19)15(10-18)12-5-3-2-4-6-12/h2-9,15H,1H3.
What are the key properties of 3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile?
3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile has a molecular weight of 314.18 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile is sourced from PubChem (CID 43629950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).