N-ethenyl-3-oxobutanamide

C6H9NO2 — CID 23370741

IUPACN-ethenyl-3-oxobutanamide
SMILESC=CNC(=O)CC(C)=O
InChIInChI=1S/C6H9NO2/c1-3-7-6(9)4-5(2)8/h3H,1,4H2,2H3,(H,7,9)
InChIKeyRBRNEJRTELJNAD-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.23
Rot. Bonds3

About N-ethenyl-3-oxobutanamide

N-ethenyl-3-oxobutanamide (PubChem CID 23370741) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is N-ethenyl-3-oxobutanamide.

Molecular Properties

Compound NameN-ethenyl-3-oxobutanamide
PubChem CID23370741
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC NameN-ethenyl-3-oxobutanamide
SMILESC=CNC(=O)CC(C)=O
InChIInChI=1S/C6H9NO2/c1-3-7-6(9)4-5(2)8/h3H,1,4H2,2H3,(H,7,9)
InChIKeyRBRNEJRTELJNAD-UHFFFAOYSA-N
XLogP0.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.23
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 N-ethenyl-3-oxobutanamide?
The IUPAC name of N-ethenyl-3-oxobutanamide (CID 23370741) is N-ethenyl-3-oxobutanamide.
What is the SMILES notation for N-ethenyl-3-oxobutanamide?
The canonical SMILES for N-ethenyl-3-oxobutanamide is C=CNC(=O)CC(C)=O.
What is the InChIKey of N-ethenyl-3-oxobutanamide?
The InChIKey is RBRNEJRTELJNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-3-7-6(9)4-5(2)8/h3H,1,4H2,2H3,(H,7,9).
What are the key properties of N-ethenyl-3-oxobutanamide?
N-ethenyl-3-oxobutanamide has a molecular weight of 127.14 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-3-oxobutanamide is sourced from PubChem (CID 23370741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).