ethane;N-ethenyl-3-oxobutanamide

C8H15NO2 — CID 145233762

IUPACethane;N-ethenyl-3-oxobutanamide
SMILESC=CNC(=O)CC(C)=O.CC
InChIInChI=1S/C6H9NO2.C2H6/c1-3-7-6(9)4-5(2)8;1-2/h3H,1,4H2,2H3,(H,7,9);1-2H3
InChIKeyXQYXMLKCMPUQMV-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.25
Rot. Bonds3

About ethane;N-ethenyl-3-oxobutanamide

ethane;N-ethenyl-3-oxobutanamide (PubChem CID 145233762) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is ethane;N-ethenyl-3-oxobutanamide.

Molecular Properties

Compound Nameethane;N-ethenyl-3-oxobutanamide
PubChem CID145233762
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Nameethane;N-ethenyl-3-oxobutanamide
SMILESC=CNC(=O)CC(C)=O.CC
InChIInChI=1S/C6H9NO2.C2H6/c1-3-7-6(9)4-5(2)8;1-2/h3H,1,4H2,2H3,(H,7,9);1-2H3
InChIKeyXQYXMLKCMPUQMV-UHFFFAOYSA-N
XLogP1.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.25
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 ethane;N-ethenyl-3-oxobutanamide?
The IUPAC name of ethane;N-ethenyl-3-oxobutanamide (CID 145233762) is ethane;N-ethenyl-3-oxobutanamide.
What is the SMILES notation for ethane;N-ethenyl-3-oxobutanamide?
The canonical SMILES for ethane;N-ethenyl-3-oxobutanamide is C=CNC(=O)CC(C)=O.CC.
What is the InChIKey of ethane;N-ethenyl-3-oxobutanamide?
The InChIKey is XQYXMLKCMPUQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2.C2H6/c1-3-7-6(9)4-5(2)8;1-2/h3H,1,4H2,2H3,(H,7,9);1-2H3.
What are the key properties of ethane;N-ethenyl-3-oxobutanamide?
ethane;N-ethenyl-3-oxobutanamide has a molecular weight of 157.21 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethenyl-3-oxobutanamide is sourced from PubChem (CID 145233762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).