3-(5-acetyl-2-chloroanilino)benzonitrile

C15H11ClN2O — CID 82535323

IUPAC3-(5-acetyl-2-chloroanilino)benzonitrile
SMILESCC(=O)c1ccc(Cl)c(Nc2cccc(C#N)c2)c1
InChIInChI=1S/C15H11ClN2O/c1-10(19)12-5-6-14(16)15(8-12)18-13-4-2-3-11(7-13)9-17/h2-8,18H,1H3
InChIKeyPPOIWQLMKGXXDU-UHFFFAOYSA-N
MW270.72 g/mol
LogP4.16
Rot. Bonds3

About 3-(5-acetyl-2-chloroanilino)benzonitrile

3-(5-acetyl-2-chloroanilino)benzonitrile (PubChem CID 82535323) has the molecular formula C15H11ClN2O and a molecular weight of 270.72 g/mol. Its IUPAC name is 3-(5-acetyl-2-chloroanilino)benzonitrile.

Molecular Properties

Compound Name3-(5-acetyl-2-chloroanilino)benzonitrile
PubChem CID82535323
Molecular FormulaC15H11ClN2O
Molecular Weight270.72 g/mol
Exact Mass270.06
IUPAC Name3-(5-acetyl-2-chloroanilino)benzonitrile
SMILESCC(=O)c1ccc(Cl)c(Nc2cccc(C#N)c2)c1
InChIInChI=1S/C15H11ClN2O/c1-10(19)12-5-6-14(16)15(8-12)18-13-4-2-3-11(7-13)9-17/h2-8,18H,1H3
InChIKeyPPOIWQLMKGXXDU-UHFFFAOYSA-N
XLogP4.16
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-acetyl-2-chlorophenyl)-3-cyanobenzamide
CID 108808709
3-(4-acetyl-2-nitroanilino)benzonitrile
CID 9283379
methyl 4-chloro-3-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931675
6-(4-acetylanilino)-N-(3-cyanophenyl)pyridazine-3-carboxamide
CID 109129841
N-(3-acetylphenyl)-5-(3-cyanoanilino)pyridine-3-carboxamide
CID 109245786
1-N-(3-chlorophenyl)-4-N-(3-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049974
methyl 3-amino-4-(3-cyanoanilino)benzoate
CID 61305283
5-chloro-2-(3-cyanoanilino)benzonitrile
CID 55078376
1-(4-chloro-3-hydroxyphenyl)-3-(3-cyanophenyl)urea
CID 64789061
3-(4-acetyl-2-chlorophenoxy)benzonitrile
CID 55131875
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748
3-(4-amino-5-chloro-2-methylanilino)benzonitrile
CID 113334167

Frequently Asked Questions

What is the IUPAC name of 3-(5-acetyl-2-chloroanilino)benzonitrile?
The IUPAC name of 3-(5-acetyl-2-chloroanilino)benzonitrile (CID 82535323) is 3-(5-acetyl-2-chloroanilino)benzonitrile.
What is the SMILES notation for 3-(5-acetyl-2-chloroanilino)benzonitrile?
The canonical SMILES for 3-(5-acetyl-2-chloroanilino)benzonitrile is CC(=O)c1ccc(Cl)c(Nc2cccc(C#N)c2)c1.
What is the InChIKey of 3-(5-acetyl-2-chloroanilino)benzonitrile?
The InChIKey is PPOIWQLMKGXXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O/c1-10(19)12-5-6-14(16)15(8-12)18-13-4-2-3-11(7-13)9-17/h2-8,18H,1H3.
What are the key properties of 3-(5-acetyl-2-chloroanilino)benzonitrile?
3-(5-acetyl-2-chloroanilino)benzonitrile has a molecular weight of 270.72 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetyl-2-chloroanilino)benzonitrile is sourced from PubChem (CID 82535323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).