2-methyl-4-oxobut-3-enamide

C5H7NO2 — CID 54239679

IUPAC2-methyl-4-oxobut-3-enamide
SMILESCC(C=C=O)C(N)=O
InChIInChI=1S/C5H7NO2/c1-4(2-3-7)5(6)8/h2,4H,1H3,(H2,6,8)
InChIKeyQPCHWPSKMOGTIF-UHFFFAOYSA-N
MW113.12 g/mol
LogP-0.50
Rot. Bonds2

About 2-methyl-4-oxobut-3-enamide

2-methyl-4-oxobut-3-enamide (PubChem CID 54239679) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is 2-methyl-4-oxobut-3-enamide.

Molecular Properties

Compound Name2-methyl-4-oxobut-3-enamide
PubChem CID54239679
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name2-methyl-4-oxobut-3-enamide
SMILESCC(C=C=O)C(N)=O
InChIInChI=1S/C5H7NO2/c1-4(2-3-7)5(6)8/h2,4H,1H3,(H2,6,8)
InChIKeyQPCHWPSKMOGTIF-UHFFFAOYSA-N
XLogP-0.50
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-4-oxobut-3-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 2-methyl-4-oxobut-3-enamide?
The IUPAC name of 2-methyl-4-oxobut-3-enamide (CID 54239679) is 2-methyl-4-oxobut-3-enamide.
What is the SMILES notation for 2-methyl-4-oxobut-3-enamide?
The canonical SMILES for 2-methyl-4-oxobut-3-enamide is CC(C=C=O)C(N)=O.
What is the InChIKey of 2-methyl-4-oxobut-3-enamide?
The InChIKey is QPCHWPSKMOGTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2/c1-4(2-3-7)5(6)8/h2,4H,1H3,(H2,6,8).
What are the key properties of 2-methyl-4-oxobut-3-enamide?
2-methyl-4-oxobut-3-enamide has a molecular weight of 113.12 g/mol, XLogP of -0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxobut-3-enamide is sourced from PubChem (CID 54239679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).