3-[3-(2-methylphenyl)propanoyl]benzonitrile

C17H15NO — CID 24725616

IUPAC3-[3-(2-methylphenyl)propanoyl]benzonitrile
SMILESCc1ccccc1CCC(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H15NO/c1-13-5-2-3-7-15(13)9-10-17(19)16-8-4-6-14(11-16)12-18/h2-8,11H,9-10H2,1H3
InChIKeyXVJRUDQLRWRQRD-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.68
Rot. Bonds4

About 3-[3-(2-methylphenyl)propanoyl]benzonitrile

3-[3-(2-methylphenyl)propanoyl]benzonitrile (PubChem CID 24725616) has the molecular formula C17H15NO and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[3-(2-methylphenyl)propanoyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(2-methylphenyl)propanoyl]benzonitrile
PubChem CID24725616
Molecular FormulaC17H15NO
Molecular Weight249.31 g/mol
Exact Mass249.12
IUPAC Name3-[3-(2-methylphenyl)propanoyl]benzonitrile
SMILESCc1ccccc1CCC(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H15NO/c1-13-5-2-3-7-15(13)9-10-17(19)16-8-4-6-14(11-16)12-18/h2-8,11H,9-10H2,1H3
InChIKeyXVJRUDQLRWRQRD-UHFFFAOYSA-N
XLogP3.68
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(2,6-dimethylphenyl)propanoyl]benzonitrile
CID 24726384
3-[3-(4-methylphenyl)propanoyl]benzonitrile
CID 24725720
3-(4-oxopentanoyl)benzonitrile
CID 43608274
3-(3-aminopropanoyl)benzonitrile
CID 117277123
3-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 24725641
3-(3-bromopropanoyl)benzonitrile
CID 91338411
3-(2-methylphenyl)-1-naphthalen-2-ylpropan-1-one
CID 105094898
3-(2-cyanoacetyl)benzonitrile
CID 23423882
3-(4-cyanobutanoyl)benzonitrile
CID 24723832
3-(3-methylbutanoyl)benzonitrile
CID 58853951
3-(7-chloroheptanoyl)benzonitrile
CID 24726806
ethane;2-(2-methylphenyl)acetonitrile;1-(3-methylphenyl)butan-1-one
CID 169248948

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylphenyl)propanoyl]benzonitrile?
The IUPAC name of 3-[3-(2-methylphenyl)propanoyl]benzonitrile (CID 24725616) is 3-[3-(2-methylphenyl)propanoyl]benzonitrile.
What is the SMILES notation for 3-[3-(2-methylphenyl)propanoyl]benzonitrile?
The canonical SMILES for 3-[3-(2-methylphenyl)propanoyl]benzonitrile is Cc1ccccc1CCC(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-[3-(2-methylphenyl)propanoyl]benzonitrile?
The InChIKey is XVJRUDQLRWRQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO/c1-13-5-2-3-7-15(13)9-10-17(19)16-8-4-6-14(11-16)12-18/h2-8,11H,9-10H2,1H3.
What are the key properties of 3-[3-(2-methylphenyl)propanoyl]benzonitrile?
3-[3-(2-methylphenyl)propanoyl]benzonitrile has a molecular weight of 249.31 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylphenyl)propanoyl]benzonitrile is sourced from PubChem (CID 24725616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).