4-[(E)-C-acetyl-N-anilinocarbonimidoyl]benzonitrile

C16H13N3O — CID 123575192

IUPAC4-[(E)-C-acetyl-N-anilinocarbonimidoyl]benzonitrile
SMILESCC(=O)/C(=N/Nc1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C16H13N3O/c1-12(20)16(14-9-7-13(11-17)8-10-14)19-18-15-5-3-2-4-6-15/h2-10,18H,1H3/b19-16-
InChIKeyVVGDGURQPSJOEO-MNDPQUGUSA-N
MW263.30 g/mol
LogP2.96
Rot. Bonds4

About 4-[(E)-C-acetyl-N-anilinocarbonimidoyl]benzonitrile

4-[(E)-C-acetyl-N-anilinocarbonimidoyl]benzonitrile (PubChem CID 123575192) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-[(E)-C-acetyl-N-anilinocarbonimidoyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-C-acetyl-N-anilinocarbonimidoyl]benzonitrile
PubChem CID123575192
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name4-[(E)-C-acetyl-N-anilinocarbonimidoyl]benzonitrile
SMILESCC(=O)/C(=N/Nc1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C16H13N3O/c1-12(20)16(14-9-7-13(11-17)8-10-14)19-18-15-5-3-2-4-6-15/h2-10,18H,1H3/b19-16-
InChIKeyVVGDGURQPSJOEO-MNDPQUGUSA-N
XLogP2.96
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(E)-C-acetyl-N-anilinocarbonimidoyl]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

(2E)-2-(4-cyanophenyl)-2-(phenylhydrazinylidene)acetic acid;ethane
CID 91067618
(1E)-1-(phenylhydrazinylidene)-1-pyridin-4-ylpropan-2-one
CID 11064487
N'-anilino-2-oxopropanimidamide
CID 6340113
4-cyano-N,N'-diphenylbenzohydrazide
CID 11301448
(2Z)-N-methyl-2-phenyl-2-(phenylhydrazinylidene)acetamide
CID 15371306
(2Z)-N,N-dimethyl-2-phenyl-2-(phenylhydrazinylidene)acetamide
CID 14933591
4-[dimethyl(phenyl)silyl]carbonylbenzonitrile
CID 14937840
ethyl (2E)-2-(4-methylphenyl)-2-(phenylhydrazinylidene)acetate
CID 159563587
3-(phenylhydrazinylidene)pentan-2-one
CID 23263615
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
2-chloro-N-[1-(4-cyanophenyl)ethylideneamino]benzamide
CID 5254182
4-(4-cyanophenyl)-N-methylbenzamide
CID 130318851

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-C-acetyl-N-anilinocarbonimidoyl]benzonitrile?
The IUPAC name of 4-[(E)-C-acetyl-N-anilinocarbonimidoyl]benzonitrile (CID 123575192) is 4-[(E)-C-acetyl-N-anilinocarbonimidoyl]benzonitrile.
What is the SMILES notation for 4-[(E)-C-acetyl-N-anilinocarbonimidoyl]benzonitrile?
The canonical SMILES for 4-[(E)-C-acetyl-N-anilinocarbonimidoyl]benzonitrile is CC(=O)/C(=N/Nc1ccccc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(E)-C-acetyl-N-anilinocarbonimidoyl]benzonitrile?
The InChIKey is VVGDGURQPSJOEO-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H13N3O/c1-12(20)16(14-9-7-13(11-17)8-10-14)19-18-15-5-3-2-4-6-15/h2-10,18H,1H3/b19-16-.
What are the key properties of 4-[(E)-C-acetyl-N-anilinocarbonimidoyl]benzonitrile?
4-[(E)-C-acetyl-N-anilinocarbonimidoyl]benzonitrile has a molecular weight of 263.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-acetyl-N-anilinocarbonimidoyl]benzonitrile is sourced from PubChem (CID 123575192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).