3-(3-acetyl-4-methylphenyl)benzonitrile

C16H13NO — CID 70243297

IUPAC3-(3-acetyl-4-methylphenyl)benzonitrile
SMILESCC(=O)c1cc(-c2cccc(C#N)c2)ccc1C
InChIInChI=1S/C16H13NO/c1-11-6-7-15(9-16(11)12(2)18)14-5-3-4-13(8-14)10-17/h3-9H,1-2H3
InChIKeyOAZHXBMBWNKUEO-UHFFFAOYSA-N
MW235.29 g/mol
LogP3.74
Rot. Bonds2

About 3-(3-acetyl-4-methylphenyl)benzonitrile

3-(3-acetyl-4-methylphenyl)benzonitrile (PubChem CID 70243297) has the molecular formula C16H13NO and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-(3-acetyl-4-methylphenyl)benzonitrile.

Molecular Properties

Compound Name3-(3-acetyl-4-methylphenyl)benzonitrile
PubChem CID70243297
Molecular FormulaC16H13NO
Molecular Weight235.29 g/mol
Exact Mass235.10
IUPAC Name3-(3-acetyl-4-methylphenyl)benzonitrile
SMILESCC(=O)c1cc(-c2cccc(C#N)c2)ccc1C
InChIInChI=1S/C16H13NO/c1-11-6-7-15(9-16(11)12(2)18)14-5-3-4-13(8-14)10-17/h3-9H,1-2H3
InChIKeyOAZHXBMBWNKUEO-UHFFFAOYSA-N
XLogP3.74
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-acetyl-4-methylphenyl)benzonitrile?
The IUPAC name of 3-(3-acetyl-4-methylphenyl)benzonitrile (CID 70243297) is 3-(3-acetyl-4-methylphenyl)benzonitrile.
What is the SMILES notation for 3-(3-acetyl-4-methylphenyl)benzonitrile?
The canonical SMILES for 3-(3-acetyl-4-methylphenyl)benzonitrile is CC(=O)c1cc(-c2cccc(C#N)c2)ccc1C.
What is the InChIKey of 3-(3-acetyl-4-methylphenyl)benzonitrile?
The InChIKey is OAZHXBMBWNKUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO/c1-11-6-7-15(9-16(11)12(2)18)14-5-3-4-13(8-14)10-17/h3-9H,1-2H3.
What are the key properties of 3-(3-acetyl-4-methylphenyl)benzonitrile?
3-(3-acetyl-4-methylphenyl)benzonitrile has a molecular weight of 235.29 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetyl-4-methylphenyl)benzonitrile is sourced from PubChem (CID 70243297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).