N-(4-chlorophenyl)-2-cyano-3-methylpent-2-enamide

C13H13ClN2O — CID 4661901

IUPACN-(4-chlorophenyl)-2-cyano-3-methylpent-2-enamide
SMILESCCC(C)=C(C#N)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O/c1-3-9(2)12(8-15)13(17)16-11-6-4-10(14)5-7-11/h4-7H,3H2,1-2H3,(H,16,17)
InChIKeyWCNRBILWGLFXFX-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.53
Rot. Bonds3

About N-(4-chlorophenyl)-2-cyano-3-methylpent-2-enamide

N-(4-chlorophenyl)-2-cyano-3-methylpent-2-enamide (PubChem CID 4661901) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-cyano-3-methylpent-2-enamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-cyano-3-methylpent-2-enamide
PubChem CID4661901
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC NameN-(4-chlorophenyl)-2-cyano-3-methylpent-2-enamide
SMILESCCC(C)=C(C#N)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O/c1-3-9(2)12(8-15)13(17)16-11-6-4-10(14)5-7-11/h4-7H,3H2,1-2H3,(H,16,17)
InChIKeyWCNRBILWGLFXFX-UHFFFAOYSA-N
XLogP3.53
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-chlorophenyl)-2-cyano-3-methylpent-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-cyano-3-methylpent-2-enamide?
The IUPAC name of N-(4-chlorophenyl)-2-cyano-3-methylpent-2-enamide (CID 4661901) is N-(4-chlorophenyl)-2-cyano-3-methylpent-2-enamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-cyano-3-methylpent-2-enamide?
The canonical SMILES for N-(4-chlorophenyl)-2-cyano-3-methylpent-2-enamide is CCC(C)=C(C#N)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-cyano-3-methylpent-2-enamide?
The InChIKey is WCNRBILWGLFXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-3-9(2)12(8-15)13(17)16-11-6-4-10(14)5-7-11/h4-7H,3H2,1-2H3,(H,16,17).
What are the key properties of N-(4-chlorophenyl)-2-cyano-3-methylpent-2-enamide?
N-(4-chlorophenyl)-2-cyano-3-methylpent-2-enamide has a molecular weight of 248.71 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-cyano-3-methylpent-2-enamide is sourced from PubChem (CID 4661901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).