2-(4-benzoylanilino)acetonitrile

C15H12N2O — CID 57025219

IUPAC2-(4-benzoylanilino)acetonitrile
SMILESN#CCNc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C15H12N2O/c16-10-11-17-14-8-6-13(7-9-14)15(18)12-4-2-1-3-5-12/h1-9,17H,11H2
InChIKeyNCKVPQYVUNHXHL-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.85
Rot. Bonds4

About 2-(4-benzoylanilino)acetonitrile

2-(4-benzoylanilino)acetonitrile (PubChem CID 57025219) has the molecular formula C15H12N2O and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(4-benzoylanilino)acetonitrile.

Molecular Properties

Compound Name2-(4-benzoylanilino)acetonitrile
PubChem CID57025219
Molecular FormulaC15H12N2O
Molecular Weight236.27 g/mol
Exact Mass236.09
IUPAC Name2-(4-benzoylanilino)acetonitrile
SMILESN#CCNc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C15H12N2O/c16-10-11-17-14-8-6-13(7-9-14)15(18)12-4-2-1-3-5-12/h1-9,17H,11H2
InChIKeyNCKVPQYVUNHXHL-UHFFFAOYSA-N
XLogP2.85
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(benzylamino)phenyl]-phenylmethanone
CID 11208443
[4-(2-hydroxypropylamino)phenyl]-phenylmethanone
CID 59712632
2-(4-benzoylphenyl)acetonitrile
CID 12827846
bis[4-(ethylamino)phenyl]methanone
CID 157337395
(4-benzoylphenyl)-phenylmethanone;ethane;methoxymethane
CID 91498275
acetic acid;diphenylmethanone;hydrate
CID 161284686
2,2-dimethylpropane;diphenylmethanone
CID 159191976
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
methyl 2-[4-(cyanomethylamino)phenyl]acetate
CID 121256144
aminophosphonous acid;diphenylmethanone
CID 70010429
phenyl-[4-(tetradecyliodanuidylmethylamino)phenyl]methanone
CID 150995370

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylanilino)acetonitrile?
The IUPAC name of 2-(4-benzoylanilino)acetonitrile (CID 57025219) is 2-(4-benzoylanilino)acetonitrile.
What is the SMILES notation for 2-(4-benzoylanilino)acetonitrile?
The canonical SMILES for 2-(4-benzoylanilino)acetonitrile is N#CCNc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(4-benzoylanilino)acetonitrile?
The InChIKey is NCKVPQYVUNHXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O/c16-10-11-17-14-8-6-13(7-9-14)15(18)12-4-2-1-3-5-12/h1-9,17H,11H2.
What are the key properties of 2-(4-benzoylanilino)acetonitrile?
2-(4-benzoylanilino)acetonitrile has a molecular weight of 236.27 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylanilino)acetonitrile is sourced from PubChem (CID 57025219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).