2-cyano-3-(4-methylphenyl)but-2-enamide

C12H12N2O — CID 57041638

IUPAC2-cyano-3-(4-methylphenyl)but-2-enamide
SMILESCC(=C(C#N)C(N)=O)c1ccc(C)cc1
InChIInChI=1S/C12H12N2O/c1-8-3-5-10(6-4-8)9(2)11(7-13)12(14)15/h3-6H,1-2H3,(H2,14,15)
InChIKeyRUNOWKNFZVBATI-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.78
Rot. Bonds2

About 2-cyano-3-(4-methylphenyl)but-2-enamide

2-cyano-3-(4-methylphenyl)but-2-enamide (PubChem CID 57041638) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-cyano-3-(4-methylphenyl)but-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(4-methylphenyl)but-2-enamide
PubChem CID57041638
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name2-cyano-3-(4-methylphenyl)but-2-enamide
SMILESCC(=C(C#N)C(N)=O)c1ccc(C)cc1
InChIInChI=1S/C12H12N2O/c1-8-3-5-10(6-4-8)9(2)11(7-13)12(14)15/h3-6H,1-2H3,(H2,14,15)
InChIKeyRUNOWKNFZVBATI-UHFFFAOYSA-N
XLogP1.78
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.78
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 2-cyano-3-(4-methylphenyl)but-2-enamide?
The IUPAC name of 2-cyano-3-(4-methylphenyl)but-2-enamide (CID 57041638) is 2-cyano-3-(4-methylphenyl)but-2-enamide.
What is the SMILES notation for 2-cyano-3-(4-methylphenyl)but-2-enamide?
The canonical SMILES for 2-cyano-3-(4-methylphenyl)but-2-enamide is CC(=C(C#N)C(N)=O)c1ccc(C)cc1.
What is the InChIKey of 2-cyano-3-(4-methylphenyl)but-2-enamide?
The InChIKey is RUNOWKNFZVBATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-8-3-5-10(6-4-8)9(2)11(7-13)12(14)15/h3-6H,1-2H3,(H2,14,15).
What are the key properties of 2-cyano-3-(4-methylphenyl)but-2-enamide?
2-cyano-3-(4-methylphenyl)but-2-enamide has a molecular weight of 200.24 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-methylphenyl)but-2-enamide is sourced from PubChem (CID 57041638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).