3-oxo-N-prop-2-enylbutanamide

C7H11NO2 — CID 537215

IUPAC3-oxo-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)CC(C)=O
InChIInChI=1S/C7H11NO2/c1-3-4-8-7(10)5-6(2)9/h3H,1,4-5H2,2H3,(H,8,10)
InChIKeyGSZJKHTZJCSFBQ-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.27
Rot. Bonds4

About 3-oxo-N-prop-2-enylbutanamide

3-oxo-N-prop-2-enylbutanamide (PubChem CID 537215) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 3-oxo-N-prop-2-enylbutanamide.

Molecular Properties

Compound Name3-oxo-N-prop-2-enylbutanamide
PubChem CID537215
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name3-oxo-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)CC(C)=O
InChIInChI=1S/C7H11NO2/c1-3-4-8-7(10)5-6(2)9/h3H,1,4-5H2,2H3,(H,8,10)
InChIKeyGSZJKHTZJCSFBQ-UHFFFAOYSA-N
XLogP0.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-prop-2-enylbutanamide?
The IUPAC name of 3-oxo-N-prop-2-enylbutanamide (CID 537215) is 3-oxo-N-prop-2-enylbutanamide.
What is the SMILES notation for 3-oxo-N-prop-2-enylbutanamide?
The canonical SMILES for 3-oxo-N-prop-2-enylbutanamide is C=CCNC(=O)CC(C)=O.
What is the InChIKey of 3-oxo-N-prop-2-enylbutanamide?
The InChIKey is GSZJKHTZJCSFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-3-4-8-7(10)5-6(2)9/h3H,1,4-5H2,2H3,(H,8,10).
What are the key properties of 3-oxo-N-prop-2-enylbutanamide?
3-oxo-N-prop-2-enylbutanamide has a molecular weight of 141.17 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-prop-2-enylbutanamide is sourced from PubChem (CID 537215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).