(E)-2-(4-chlorobenzoyl)-3-(cyclopropylamino)but-2-enenitrile

C14H13ClN2O — CID 22138583

IUPAC(E)-2-(4-chlorobenzoyl)-3-(cyclopropylamino)but-2-enenitrile
SMILESC/C(NC1CC1)=C(/C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2O/c1-9(17-12-6-7-12)13(8-16)14(18)10-2-4-11(15)5-3-10/h2-5,12,17H,6-7H2,1H3/b13-9+
InChIKeyZKWMHXQJDIQIEU-UKTHLTGXSA-N
MW260.72 g/mol
LogP3.07
Rot. Bonds4

About (E)-2-(4-chlorobenzoyl)-3-(cyclopropylamino)but-2-enenitrile

(E)-2-(4-chlorobenzoyl)-3-(cyclopropylamino)but-2-enenitrile (PubChem CID 22138583) has the molecular formula C14H13ClN2O and a molecular weight of 260.72 g/mol. Its IUPAC name is (E)-2-(4-chlorobenzoyl)-3-(cyclopropylamino)but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorobenzoyl)-3-(cyclopropylamino)but-2-enenitrile
PubChem CID22138583
Molecular FormulaC14H13ClN2O
Molecular Weight260.72 g/mol
Exact Mass260.07
IUPAC Name(E)-2-(4-chlorobenzoyl)-3-(cyclopropylamino)but-2-enenitrile
SMILESC/C(NC1CC1)=C(/C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2O/c1-9(17-12-6-7-12)13(8-16)14(18)10-2-4-11(15)5-3-10/h2-5,12,17H,6-7H2,1H3/b13-9+
InChIKeyZKWMHXQJDIQIEU-UKTHLTGXSA-N
XLogP3.07
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 53.07
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 (E)-2-(4-chlorobenzoyl)-3-(cyclopropylamino)but-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

2-(4-chlorobenzenecarbothioyl)-3-(cyclopropylamino)but-2-enenitrile
CID 173191047
methyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate
CID 13294495
3-amino-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile
CID 131844104
N-(4-aminocyclohexyl)-4-chlorobenzamide;hydrochloride
CID 86277368
4-chloro-N-(4-propylcyclohexyl)benzamide
CID 10612734
2-(4-chlorobenzoyl)-3-methylsulfanyl-3-(pyridin-4-ylmethylamino)prop-2-enenitrile
CID 3607301
ethyl 2-[[(E)-3-(4-chlorophenyl)-2-cyano-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetate
CID 2819250
5-chloro-N-cyclopropyl-2-methylbenzamide;5-chloro-2-methylbenzoic acid
CID 159378418
N-[(E)-1-(4-chlorophenyl)-2-cyanoethenyl]acetamide
CID 121221706
4-chloro-N-(1-cyano-2-methylprop-1-enyl)benzamide
CID 110192763
2-(4-chlorobenzoyl)-3-cyclopropyliminobutanenitrile
CID 91500110
N-[3-(4-chlorophenyl)cyclobutyl]-2-cyanoacetamide
CID 166222343

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorobenzoyl)-3-(cyclopropylamino)but-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorobenzoyl)-3-(cyclopropylamino)but-2-enenitrile (CID 22138583) is (E)-2-(4-chlorobenzoyl)-3-(cyclopropylamino)but-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorobenzoyl)-3-(cyclopropylamino)but-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorobenzoyl)-3-(cyclopropylamino)but-2-enenitrile is C/C(NC1CC1)=C(/C#N)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-(4-chlorobenzoyl)-3-(cyclopropylamino)but-2-enenitrile?
The InChIKey is ZKWMHXQJDIQIEU-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H13ClN2O/c1-9(17-12-6-7-12)13(8-16)14(18)10-2-4-11(15)5-3-10/h2-5,12,17H,6-7H2,1H3/b13-9+.
What are the key properties of (E)-2-(4-chlorobenzoyl)-3-(cyclopropylamino)but-2-enenitrile?
(E)-2-(4-chlorobenzoyl)-3-(cyclopropylamino)but-2-enenitrile has a molecular weight of 260.72 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorobenzoyl)-3-(cyclopropylamino)but-2-enenitrile is sourced from PubChem (CID 22138583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).