3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile

C17H15NO — CID 43333825

IUPAC3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile
SMILESCc1cccc(C(=O)C(C#N)c2ccccc2)c1C
InChIInChI=1S/C17H15NO/c1-12-7-6-10-15(13(12)2)17(19)16(11-18)14-8-4-3-5-9-14/h3-10,16H,1-2H3
InChIKeyJCFGCPYOJWGAGP-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.79
Rot. Bonds3

About 3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile

3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile (PubChem CID 43333825) has the molecular formula C17H15NO and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile
PubChem CID43333825
Molecular FormulaC17H15NO
Molecular Weight249.31 g/mol
Exact Mass249.12
IUPAC Name3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile
SMILESCc1cccc(C(=O)C(C#N)c2ccccc2)c1C
InChIInChI=1S/C17H15NO/c1-12-7-6-10-15(13(12)2)17(19)16(11-18)14-8-4-3-5-9-14/h3-10,16H,1-2H3
InChIKeyJCFGCPYOJWGAGP-UHFFFAOYSA-N
XLogP3.79
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
CID 43334122
3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334555
3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61264032
3-(2-methylsulfanylphenyl)-3-oxo-2-phenylpropanenitrile
CID 113224931
N-[cyano(phenyl)methyl]-2,3-dimethylbenzamide
CID 60659253
3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43629950
3-(2-bromo-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 107982674
2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 61496396
2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096946
3-amino-1-(2,3-dimethylphenyl)-2-methyl-3-phenylpropan-1-one
CID 116598935
3-(2-fluoro-3-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 81477793
2-(3-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096954

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile?
The IUPAC name of 3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile (CID 43333825) is 3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile?
The canonical SMILES for 3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile is Cc1cccc(C(=O)C(C#N)c2ccccc2)c1C.
What is the InChIKey of 3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile?
The InChIKey is JCFGCPYOJWGAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO/c1-12-7-6-10-15(13(12)2)17(19)16(11-18)14-8-4-3-5-9-14/h3-10,16H,1-2H3.
What are the key properties of 3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile?
3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile has a molecular weight of 249.31 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile is sourced from PubChem (CID 43333825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).