3-methyl-N-(2-oxoethyl)but-2-enamide

C7H11NO2 — CID 55299529

IUPAC3-methyl-N-(2-oxoethyl)but-2-enamide
SMILESCC(C)=CC(=O)NCC=O
InChIInChI=1S/C7H11NO2/c1-6(2)5-7(10)8-3-4-9/h4-5H,3H2,1-2H3,(H,8,10)
InChIKeyJIENBKRVVYNIDF-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.27
Rot. Bonds3

About 3-methyl-N-(2-oxoethyl)but-2-enamide

3-methyl-N-(2-oxoethyl)but-2-enamide (PubChem CID 55299529) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 3-methyl-N-(2-oxoethyl)but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-(2-oxoethyl)but-2-enamide
PubChem CID55299529
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name3-methyl-N-(2-oxoethyl)but-2-enamide
SMILESCC(C)=CC(=O)NCC=O
InChIInChI=1S/C7H11NO2/c1-6(2)5-7(10)8-3-4-9/h4-5H,3H2,1-2H3,(H,8,10)
InChIKeyJIENBKRVVYNIDF-UHFFFAOYSA-N
XLogP0.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-N-(2-oxoethyl)but-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 3-methyl-N-(2-oxoethyl)but-2-enamide?
The IUPAC name of 3-methyl-N-(2-oxoethyl)but-2-enamide (CID 55299529) is 3-methyl-N-(2-oxoethyl)but-2-enamide.
What is the SMILES notation for 3-methyl-N-(2-oxoethyl)but-2-enamide?
The canonical SMILES for 3-methyl-N-(2-oxoethyl)but-2-enamide is CC(C)=CC(=O)NCC=O.
What is the InChIKey of 3-methyl-N-(2-oxoethyl)but-2-enamide?
The InChIKey is JIENBKRVVYNIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-6(2)5-7(10)8-3-4-9/h4-5H,3H2,1-2H3,(H,8,10).
What are the key properties of 3-methyl-N-(2-oxoethyl)but-2-enamide?
3-methyl-N-(2-oxoethyl)but-2-enamide has a molecular weight of 141.17 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-oxoethyl)but-2-enamide is sourced from PubChem (CID 55299529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).