3-(4-acetyl-3-chlorophenyl)benzonitrile

C15H10ClNO — CID 82770869

IUPAC3-(4-acetyl-3-chlorophenyl)benzonitrile
SMILESCC(=O)c1ccc(-c2cccc(C#N)c2)cc1Cl
InChIInChI=1S/C15H10ClNO/c1-10(18)14-6-5-13(8-15(14)16)12-4-2-3-11(7-12)9-17/h2-8H,1H3
InChIKeyRROYJBVZKFEQEW-UHFFFAOYSA-N
MW255.70 g/mol
LogP4.08
Rot. Bonds2

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

3-(4-acetyl-3-chlorophenyl)benzonitrile (PubChem CID 82770869) has the molecular formula C15H10ClNO and a molecular weight of 255.70 g/mol. Its IUPAC name is 3-(4-acetyl-3-chlorophenyl)benzonitrile.

Molecular Properties

Compound Name3-(4-acetyl-3-chlorophenyl)benzonitrile
PubChem CID82770869
Molecular FormulaC15H10ClNO
Molecular Weight255.70 g/mol
Exact Mass255.05
IUPAC Name3-(4-acetyl-3-chlorophenyl)benzonitrile
SMILESCC(=O)c1ccc(-c2cccc(C#N)c2)cc1Cl
InChIInChI=1S/C15H10ClNO/c1-10(18)14-6-5-13(8-15(14)16)12-4-2-3-11(7-12)9-17/h2-8H,1H3
InChIKeyRROYJBVZKFEQEW-UHFFFAOYSA-N
XLogP4.08
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-acetyl-3-chlorophenyl)pyridine-3-carbonitrile
CID 82782660
3-(3-acetyl-4-methylphenyl)benzonitrile
CID 70243297
1-[2-chloro-4-(4-propan-2-ylphenyl)phenyl]ethanone
CID 82771006
1-[2-chloro-4-(3-chloro-4-methoxyphenyl)phenyl]ethanone
CID 82779649
3-[2-(2,4-dichlorobenzoyl)-3-propan-2-yl-1-benzofuran-6-yl]benzonitrile
CID 68513579
1-[2-chloro-4-(4-fluoro-3-methylphenyl)phenyl]ethanone
CID 82769801
3-(3-hydroxy-4-methylphenyl)benzonitrile
CID 53218797
4-(3-cyanophenyl)-N-(dicyclopropylmethyl)-N-methylbenzamide
CID 119061327
1-[2-chloro-4-(2,4-dichlorophenyl)phenyl]ethanone
CID 82783018
2-[4-(3-cyanophenyl)phenyl]-N,N-dimethylacetamide
CID 72893749
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
2-chloro-4-phenylbenzoic acid
CID 21487426

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3-chlorophenyl)benzonitrile?
The IUPAC name of 3-(4-acetyl-3-chlorophenyl)benzonitrile (CID 82770869) is 3-(4-acetyl-3-chlorophenyl)benzonitrile.
What is the SMILES notation for 3-(4-acetyl-3-chlorophenyl)benzonitrile?
The canonical SMILES for 3-(4-acetyl-3-chlorophenyl)benzonitrile is CC(=O)c1ccc(-c2cccc(C#N)c2)cc1Cl.
What is the InChIKey of 3-(4-acetyl-3-chlorophenyl)benzonitrile?
The InChIKey is RROYJBVZKFEQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO/c1-10(18)14-6-5-13(8-15(14)16)12-4-2-3-11(7-12)9-17/h2-8H,1H3.
What are the key properties of 3-(4-acetyl-3-chlorophenyl)benzonitrile?
3-(4-acetyl-3-chlorophenyl)benzonitrile has a molecular weight of 255.70 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-3-chlorophenyl)benzonitrile is sourced from PubChem (CID 82770869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).