1-ethenyl-3-propanoylpyrrolidin-2-one

C9H13NO2 — CID 22335647

IUPAC1-ethenyl-3-propanoylpyrrolidin-2-one
SMILESC=CN1CCC(C(=O)CC)C1=O
InChIInChI=1S/C9H13NO2/c1-3-8(11)7-5-6-10(4-2)9(7)12/h4,7H,2-3,5-6H2,1H3
InChIKeyKLLUMCWTDJTFCM-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.96
Rot. Bonds3

About 1-ethenyl-3-propanoylpyrrolidin-2-one

1-ethenyl-3-propanoylpyrrolidin-2-one (PubChem CID 22335647) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-ethenyl-3-propanoylpyrrolidin-2-one.

Molecular Properties

Compound Name1-ethenyl-3-propanoylpyrrolidin-2-one
PubChem CID22335647
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-ethenyl-3-propanoylpyrrolidin-2-one
SMILESC=CN1CCC(C(=O)CC)C1=O
InChIInChI=1S/C9H13NO2/c1-3-8(11)7-5-6-10(4-2)9(7)12/h4,7H,2-3,5-6H2,1H3
InChIKeyKLLUMCWTDJTFCM-UHFFFAOYSA-N
XLogP0.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.96
H-Bond Donors ≤ 50
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 1-ethenyl-3-propanoylpyrrolidin-2-one?
The IUPAC name of 1-ethenyl-3-propanoylpyrrolidin-2-one (CID 22335647) is 1-ethenyl-3-propanoylpyrrolidin-2-one.
What is the SMILES notation for 1-ethenyl-3-propanoylpyrrolidin-2-one?
The canonical SMILES for 1-ethenyl-3-propanoylpyrrolidin-2-one is C=CN1CCC(C(=O)CC)C1=O.
What is the InChIKey of 1-ethenyl-3-propanoylpyrrolidin-2-one?
The InChIKey is KLLUMCWTDJTFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-8(11)7-5-6-10(4-2)9(7)12/h4,7H,2-3,5-6H2,1H3.
What are the key properties of 1-ethenyl-3-propanoylpyrrolidin-2-one?
1-ethenyl-3-propanoylpyrrolidin-2-one has a molecular weight of 167.21 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-propanoylpyrrolidin-2-one is sourced from PubChem (CID 22335647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).