3,4-dimethylidenepyrrolidin-2-one

C6H7NO — CID 143338189

IUPAC3,4-dimethylidenepyrrolidin-2-one
SMILESC=C1CNC(=O)C1=C
InChIInChI=1S/C6H7NO/c1-4-3-7-6(8)5(4)2/h1-3H2,(H,7,8)
InChIKeyJRAUYAFQKVIHQW-UHFFFAOYSA-N
MW109.13 g/mol
LogP0.23
Rot. Bonds

About 3,4-dimethylidenepyrrolidin-2-one

3,4-dimethylidenepyrrolidin-2-one (PubChem CID 143338189) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is 3,4-dimethylidenepyrrolidin-2-one.

Molecular Properties

Compound Name3,4-dimethylidenepyrrolidin-2-one
PubChem CID143338189
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name3,4-dimethylidenepyrrolidin-2-one
SMILESC=C1CNC(=O)C1=C
InChIInChI=1S/C6H7NO/c1-4-3-7-6(8)5(4)2/h1-3H2,(H,7,8)
InChIKeyJRAUYAFQKVIHQW-UHFFFAOYSA-N
XLogP0.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylidenepyrrolidin-2-one?
The IUPAC name of 3,4-dimethylidenepyrrolidin-2-one (CID 143338189) is 3,4-dimethylidenepyrrolidin-2-one.
What is the SMILES notation for 3,4-dimethylidenepyrrolidin-2-one?
The canonical SMILES for 3,4-dimethylidenepyrrolidin-2-one is C=C1CNC(=O)C1=C.
What is the InChIKey of 3,4-dimethylidenepyrrolidin-2-one?
The InChIKey is JRAUYAFQKVIHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO/c1-4-3-7-6(8)5(4)2/h1-3H2,(H,7,8).
What are the key properties of 3,4-dimethylidenepyrrolidin-2-one?
3,4-dimethylidenepyrrolidin-2-one has a molecular weight of 109.13 g/mol, XLogP of 0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylidenepyrrolidin-2-one is sourced from PubChem (CID 143338189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).