(E)-3-(4-chlorophenyl)-2-cyano-N-cyclopropylprop-2-enamide

C13H11ClN2O — CID 844501

IUPAC(E)-3-(4-chlorophenyl)-2-cyano-N-cyclopropylprop-2-enamide
SMILESN#C/C(=C\c1ccc(Cl)cc1)C(=O)NC1CC1
InChIInChI=1S/C13H11ClN2O/c14-11-3-1-9(2-4-11)7-10(8-15)13(17)16-12-5-6-12/h1-4,7,12H,5-6H2,(H,16,17)/b10-7+
InChIKeyXWTOKZBIZKXAFY-JXMROGBWSA-N
MW246.70 g/mol
LogP2.53
Rot. Bonds3

About (E)-3-(4-chlorophenyl)-2-cyano-N-cyclopropylprop-2-enamide

(E)-3-(4-chlorophenyl)-2-cyano-N-cyclopropylprop-2-enamide (PubChem CID 844501) has the molecular formula C13H11ClN2O and a molecular weight of 246.70 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-cyano-N-cyclopropylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-cyano-N-cyclopropylprop-2-enamide
PubChem CID844501
Molecular FormulaC13H11ClN2O
Molecular Weight246.70 g/mol
Exact Mass246.06
IUPAC Name(E)-3-(4-chlorophenyl)-2-cyano-N-cyclopropylprop-2-enamide
SMILESN#C/C(=C\c1ccc(Cl)cc1)C(=O)NC1CC1
InChIInChI=1S/C13H11ClN2O/c14-11-3-1-9(2-4-11)7-10(8-15)13(17)16-12-5-6-12/h1-4,7,12H,5-6H2,(H,16,17)/b10-7+
InChIKeyXWTOKZBIZKXAFY-JXMROGBWSA-N
XLogP2.53
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.53
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-2-cyano-N-cyclopropylprop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-cyano-N-cyclopropylprop-2-enamide (CID 844501) is (E)-3-(4-chlorophenyl)-2-cyano-N-cyclopropylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-cyano-N-cyclopropylprop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-cyano-N-cyclopropylprop-2-enamide is N#C/C(=C\c1ccc(Cl)cc1)C(=O)NC1CC1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-cyano-N-cyclopropylprop-2-enamide?
The InChIKey is XWTOKZBIZKXAFY-JXMROGBWSA-N. The full InChI is InChI=1S/C13H11ClN2O/c14-11-3-1-9(2-4-11)7-10(8-15)13(17)16-12-5-6-12/h1-4,7,12H,5-6H2,(H,16,17)/b10-7+.
What are the key properties of (E)-3-(4-chlorophenyl)-2-cyano-N-cyclopropylprop-2-enamide?
(E)-3-(4-chlorophenyl)-2-cyano-N-cyclopropylprop-2-enamide has a molecular weight of 246.70 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-cyano-N-cyclopropylprop-2-enamide is sourced from PubChem (CID 844501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).