5-methyl-3,4-dimethylidene-1-phenylpyrrolidin-2-one

C13H13NO — CID 88552962

IUPAC5-methyl-3,4-dimethylidene-1-phenylpyrrolidin-2-one
SMILESC=C1C(=C)C(C)N(c2ccccc2)C1=O
InChIInChI=1S/C13H13NO/c1-9-10(2)13(15)14(11(9)3)12-7-5-4-6-8-12/h4-8,11H,1-2H2,3H3
InChIKeyUMLOHLKSDGRRGD-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.53
Rot. Bonds1

About 5-methyl-3,4-dimethylidene-1-phenylpyrrolidin-2-one

5-methyl-3,4-dimethylidene-1-phenylpyrrolidin-2-one (PubChem CID 88552962) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 5-methyl-3,4-dimethylidene-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name5-methyl-3,4-dimethylidene-1-phenylpyrrolidin-2-one
PubChem CID88552962
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name5-methyl-3,4-dimethylidene-1-phenylpyrrolidin-2-one
SMILESC=C1C(=C)C(C)N(c2ccccc2)C1=O
InChIInChI=1S/C13H13NO/c1-9-10(2)13(15)14(11(9)3)12-7-5-4-6-8-12/h4-8,11H,1-2H2,3H3
InChIKeyUMLOHLKSDGRRGD-UHFFFAOYSA-N
XLogP2.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.53
H-Bond Donors ≤ 50
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 5-methyl-3,4-dimethylidene-1-phenylpyrrolidin-2-one?
The IUPAC name of 5-methyl-3,4-dimethylidene-1-phenylpyrrolidin-2-one (CID 88552962) is 5-methyl-3,4-dimethylidene-1-phenylpyrrolidin-2-one.
What is the SMILES notation for 5-methyl-3,4-dimethylidene-1-phenylpyrrolidin-2-one?
The canonical SMILES for 5-methyl-3,4-dimethylidene-1-phenylpyrrolidin-2-one is C=C1C(=C)C(C)N(c2ccccc2)C1=O.
What is the InChIKey of 5-methyl-3,4-dimethylidene-1-phenylpyrrolidin-2-one?
The InChIKey is UMLOHLKSDGRRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-9-10(2)13(15)14(11(9)3)12-7-5-4-6-8-12/h4-8,11H,1-2H2,3H3.
What are the key properties of 5-methyl-3,4-dimethylidene-1-phenylpyrrolidin-2-one?
5-methyl-3,4-dimethylidene-1-phenylpyrrolidin-2-one has a molecular weight of 199.25 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,4-dimethylidene-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 88552962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).