2-(3-acetyl-4-aminoanilino)-4-chlorobenzonitrile

C15H12ClN3O — CID 104612895

IUPAC2-(3-acetyl-4-aminoanilino)-4-chlorobenzonitrile
SMILESCC(=O)c1cc(Nc2cc(Cl)ccc2C#N)ccc1N
InChIInChI=1S/C15H12ClN3O/c1-9(20)13-7-12(4-5-14(13)18)19-15-6-11(16)3-2-10(15)8-17/h2-7,19H,18H2,1H3
InChIKeyPOHGQKFALJHMBU-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.74
Rot. Bonds3

About 2-(3-acetyl-4-aminoanilino)-4-chlorobenzonitrile

2-(3-acetyl-4-aminoanilino)-4-chlorobenzonitrile (PubChem CID 104612895) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-(3-acetyl-4-aminoanilino)-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-(3-acetyl-4-aminoanilino)-4-chlorobenzonitrile
PubChem CID104612895
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name2-(3-acetyl-4-aminoanilino)-4-chlorobenzonitrile
SMILESCC(=O)c1cc(Nc2cc(Cl)ccc2C#N)ccc1N
InChIInChI=1S/C15H12ClN3O/c1-9(20)13-7-12(4-5-14(13)18)19-15-6-11(16)3-2-10(15)8-17/h2-7,19H,18H2,1H3
InChIKeyPOHGQKFALJHMBU-UHFFFAOYSA-N
XLogP3.74
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-(5-chloro-2-cyanoanilino)benzoic acid
CID 115296181
2-amino-5-chloro-N-(3,4-dicyanophenyl)benzamide
CID 107786836
1-[2-amino-5-(3-chloro-4-fluoroanilino)phenyl]ethanone
CID 104612312
1-[2-amino-5-(2,5-difluoroanilino)phenyl]ethanone
CID 104612267
1-[2-amino-5-(2-chloro-4-methylanilino)phenyl]ethanone
CID 104612316
4-(3-acetyl-4-aminoanilino)-3-methoxybenzonitrile
CID 104847862
2-(2-amino-5-bromoanilino)-4-chlorobenzonitrile
CID 65342420
2-amino-5-(2-bromo-4-chloroanilino)benzonitrile
CID 115499677
1-[2-amino-5-(4-fluoro-3-methylanilino)phenyl]ethanone
CID 104612747
4-chloro-2-(4-chloro-3-methoxyanilino)benzonitrile
CID 107621927
methyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate
CID 62316704
4-chloro-2-(3-fluoro-5-methylanilino)benzonitrile
CID 79049328

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-4-aminoanilino)-4-chlorobenzonitrile?
The IUPAC name of 2-(3-acetyl-4-aminoanilino)-4-chlorobenzonitrile (CID 104612895) is 2-(3-acetyl-4-aminoanilino)-4-chlorobenzonitrile.
What is the SMILES notation for 2-(3-acetyl-4-aminoanilino)-4-chlorobenzonitrile?
The canonical SMILES for 2-(3-acetyl-4-aminoanilino)-4-chlorobenzonitrile is CC(=O)c1cc(Nc2cc(Cl)ccc2C#N)ccc1N.
What is the InChIKey of 2-(3-acetyl-4-aminoanilino)-4-chlorobenzonitrile?
The InChIKey is POHGQKFALJHMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O/c1-9(20)13-7-12(4-5-14(13)18)19-15-6-11(16)3-2-10(15)8-17/h2-7,19H,18H2,1H3.
What are the key properties of 2-(3-acetyl-4-aminoanilino)-4-chlorobenzonitrile?
2-(3-acetyl-4-aminoanilino)-4-chlorobenzonitrile has a molecular weight of 285.73 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-4-aminoanilino)-4-chlorobenzonitrile is sourced from PubChem (CID 104612895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).