3-amino-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile

C16H11ClN2O — CID 131844104

IUPAC3-amino-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile
SMILESN#CC(C(=O)c1ccccc1)=C(N)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClN2O/c17-13-8-6-11(7-9-13)15(19)14(10-18)16(20)12-4-2-1-3-5-12/h1-9H,19H2
InChIKeySPZXIPGWABAVLC-UHFFFAOYSA-N
MW282.73 g/mol
LogP3.42
Rot. Bonds3

About 3-amino-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile

3-amino-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile (PubChem CID 131844104) has the molecular formula C16H11ClN2O and a molecular weight of 282.73 g/mol. Its IUPAC name is 3-amino-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-amino-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile
PubChem CID131844104
Molecular FormulaC16H11ClN2O
Molecular Weight282.73 g/mol
Exact Mass282.06
IUPAC Name3-amino-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile
SMILESN#CC(C(=O)c1ccccc1)=C(N)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClN2O/c17-13-8-6-11(7-9-13)15(19)14(10-18)16(20)12-4-2-1-3-5-12/h1-9H,19H2
InChIKeySPZXIPGWABAVLC-UHFFFAOYSA-N
XLogP3.42
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-amino-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile 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

(E)-3-amino-2-cyano-3-phenylprop-2-enoic acid
CID 66601927
(Z)-3-amino-2-cyano-4-oxo-4-phenylbut-2-enoic acid
CID 87956362
(Z)-3-amino-2-cyano-3-phenylprop-2-enethioamide
CID 14453737
(2E)-2-[amino(phenyl)methylidene]-3-phenylbut-3-enenitrile
CID 11218830
(E)-2-benzoyl-3-methylpent-2-enenitrile
CID 13227884
(2Z)-2-[amino-(3-chlorophenyl)methylidene]-3-oxobutanenitrile
CID 134988554
2-(4-chlorophenyl)-2-hydrazinylidene-1-phenylethanone
CID 154386910
propyl 3-amino-2-cyano-3-phenylprop-2-enoate
CID 141484853
(4-chlorophenyl)-phenylmethanone dichloride
CID 22505815
(E)-2-(4-chlorobenzoyl)-3-(cyclopropylamino)but-2-enenitrile
CID 22138583
(2Z)-2-(4-chlorophenyl)-2-hydroxyimino-1-phenylethanone
CID 6415852
(Z)-2-(4-chlorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one
CID 11817774

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile?
The IUPAC name of 3-amino-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile (CID 131844104) is 3-amino-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-amino-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-amino-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile is N#CC(C(=O)c1ccccc1)=C(N)c1ccc(Cl)cc1.
What is the InChIKey of 3-amino-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile?
The InChIKey is SPZXIPGWABAVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O/c17-13-8-6-11(7-9-13)15(19)14(10-18)16(20)12-4-2-1-3-5-12/h1-9H,19H2.
What are the key properties of 3-amino-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile?
3-amino-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile has a molecular weight of 282.73 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 131844104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).