3-(4-acetyl-2-nitroanilino)benzonitrile

C15H11N3O3 — CID 9283379

IUPAC3-(4-acetyl-2-nitroanilino)benzonitrile
SMILESCC(=O)c1ccc(Nc2cccc(C#N)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11N3O3/c1-10(19)12-5-6-14(15(8-12)18(20)21)17-13-4-2-3-11(7-13)9-16/h2-8,17H,1H3
InChIKeyMHRXIKCWBUTYHI-UHFFFAOYSA-N
MW281.27 g/mol
LogP3.41
Rot. Bonds4

About 3-(4-acetyl-2-nitroanilino)benzonitrile

3-(4-acetyl-2-nitroanilino)benzonitrile (PubChem CID 9283379) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-(4-acetyl-2-nitroanilino)benzonitrile.

Molecular Properties

Compound Name3-(4-acetyl-2-nitroanilino)benzonitrile
PubChem CID9283379
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name3-(4-acetyl-2-nitroanilino)benzonitrile
SMILESCC(=O)c1ccc(Nc2cccc(C#N)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11N3O3/c1-10(19)12-5-6-14(15(8-12)18(20)21)17-13-4-2-3-11(7-13)9-16/h2-8,17H,1H3
InChIKeyMHRXIKCWBUTYHI-UHFFFAOYSA-N
XLogP3.41
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(4-acetyl-2-nitroanilino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-acetyl-2-chloroanilino)benzonitrile
CID 82535323
N-[3-(4-acetyl-2-nitroanilino)phenyl]cyclopropanecarboxamide
CID 36725051
N-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 26727779
N-tert-butyl-4-(3-cyanoanilino)-3-nitrobenzenesulfonamide
CID 9283404
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262293
1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone
CID 9281459
methyl 4-(4-acetyl-2-nitroanilino)benzoate
CID 100567092
4-(3-cyanoanilino)-7-nitro-1H-indole-2-carboxylic acid
CID 141488774
4-(3-aminoanilino)-3-nitrobenzamide
CID 43448379
4-anilino-3-nitrobenzoic acid
CID 3824366
1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone
CID 133342609
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-2-nitroanilino)benzonitrile?
The IUPAC name of 3-(4-acetyl-2-nitroanilino)benzonitrile (CID 9283379) is 3-(4-acetyl-2-nitroanilino)benzonitrile.
What is the SMILES notation for 3-(4-acetyl-2-nitroanilino)benzonitrile?
The canonical SMILES for 3-(4-acetyl-2-nitroanilino)benzonitrile is CC(=O)c1ccc(Nc2cccc(C#N)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-acetyl-2-nitroanilino)benzonitrile?
The InChIKey is MHRXIKCWBUTYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c1-10(19)12-5-6-14(15(8-12)18(20)21)17-13-4-2-3-11(7-13)9-16/h2-8,17H,1H3.
What are the key properties of 3-(4-acetyl-2-nitroanilino)benzonitrile?
3-(4-acetyl-2-nitroanilino)benzonitrile has a molecular weight of 281.27 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-2-nitroanilino)benzonitrile is sourced from PubChem (CID 9283379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).