N-[(E)-4-chlorobut-2-enyl]-4-cyanobenzamide

C12H11ClN2O — CID 81430490

IUPACN-[(E)-4-chlorobut-2-enyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)NC/C=C/CCl)cc1
InChIInChI=1S/C12H11ClN2O/c13-7-1-2-8-15-12(16)11-5-3-10(9-14)4-6-11/h1-6H,7-8H2,(H,15,16)/b2-1+
InChIKeyGAAZXBCCOFUIAN-OWOJBTEDSA-N
MW234.69 g/mol
LogP2.08
Rot. Bonds4

About N-[(E)-4-chlorobut-2-enyl]-4-cyanobenzamide

N-[(E)-4-chlorobut-2-enyl]-4-cyanobenzamide (PubChem CID 81430490) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-4-cyanobenzamide
PubChem CID81430490
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)NC/C=C/CCl)cc1
InChIInChI=1S/C12H11ClN2O/c13-7-1-2-8-15-12(16)11-5-3-10(9-14)4-6-11/h1-6H,7-8H2,(H,15,16)/b2-1+
InChIKeyGAAZXBCCOFUIAN-OWOJBTEDSA-N
XLogP2.08
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(E)-4-chlorobut-2-enyl]-4-cyanobenzamide 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

4-cyano-N-[2-(4-cyanophenyl)-2-oxoethyl]benzamide
CID 10859192
4-cyano-N-[6-[(4-cyanobenzoyl)amino]hexyl]benzamide
CID 137466862
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
4-cyano-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 78796564
4-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide
CID 170943860
4-cyanobenzoyl bromide
CID 22321969
N-[[2-(chloromethyl)cyclohexyl]methyl]-4-cyanobenzamide
CID 114306941
N-[(E)-4-chlorobut-2-enyl]-1H-pyrazole-4-carboxamide
CID 81430640
N-(2-aminopropyl)-4-cyanobenzamide
CID 63732512
N-[(4-cyanophenyl)methyl]-4-hydrazinylbenzamide
CID 62269661
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
4-N-(4-chlorophenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049994

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-4-cyanobenzamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-4-cyanobenzamide (CID 81430490) is N-[(E)-4-chlorobut-2-enyl]-4-cyanobenzamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-4-cyanobenzamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-4-cyanobenzamide is N#Cc1ccc(C(=O)NC/C=C/CCl)cc1.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-4-cyanobenzamide?
The InChIKey is GAAZXBCCOFUIAN-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H11ClN2O/c13-7-1-2-8-15-12(16)11-5-3-10(9-14)4-6-11/h1-6H,7-8H2,(H,15,16)/b2-1+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-4-cyanobenzamide?
N-[(E)-4-chlorobut-2-enyl]-4-cyanobenzamide has a molecular weight of 234.69 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-4-cyanobenzamide is sourced from PubChem (CID 81430490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).