3-oxo-N-[(E)-prop-1-enyl]butanamide

C7H11NO2 — CID 15686701

IUPAC3-oxo-N-[(E)-prop-1-enyl]butanamide
SMILESC/C=C/NC(=O)CC(C)=O
InChIInChI=1S/C7H11NO2/c1-3-4-8-7(10)5-6(2)9/h3-4H,5H2,1-2H3,(H,8,10)/b4-3+
InChIKeyXXJFBWUUBQOTPY-ONEGZZNKSA-N
MW141.17 g/mol
LogP0.62
Rot. Bonds3

About 3-oxo-N-[(E)-prop-1-enyl]butanamide

3-oxo-N-[(E)-prop-1-enyl]butanamide (PubChem CID 15686701) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 3-oxo-N-[(E)-prop-1-enyl]butanamide.

Molecular Properties

Compound Name3-oxo-N-[(E)-prop-1-enyl]butanamide
PubChem CID15686701
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name3-oxo-N-[(E)-prop-1-enyl]butanamide
SMILESC/C=C/NC(=O)CC(C)=O
InChIInChI=1S/C7H11NO2/c1-3-4-8-7(10)5-6(2)9/h3-4H,5H2,1-2H3,(H,8,10)/b4-3+
InChIKeyXXJFBWUUBQOTPY-ONEGZZNKSA-N
XLogP0.62
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 ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[(E)-prop-1-enyl]butanamide?
The IUPAC name of 3-oxo-N-[(E)-prop-1-enyl]butanamide (CID 15686701) is 3-oxo-N-[(E)-prop-1-enyl]butanamide.
What is the SMILES notation for 3-oxo-N-[(E)-prop-1-enyl]butanamide?
The canonical SMILES for 3-oxo-N-[(E)-prop-1-enyl]butanamide is C/C=C/NC(=O)CC(C)=O.
What is the InChIKey of 3-oxo-N-[(E)-prop-1-enyl]butanamide?
The InChIKey is XXJFBWUUBQOTPY-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H11NO2/c1-3-4-8-7(10)5-6(2)9/h3-4H,5H2,1-2H3,(H,8,10)/b4-3+.
What are the key properties of 3-oxo-N-[(E)-prop-1-enyl]butanamide?
3-oxo-N-[(E)-prop-1-enyl]butanamide has a molecular weight of 141.17 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[(E)-prop-1-enyl]butanamide is sourced from PubChem (CID 15686701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).