1-(3,4-dimethylphenyl)pyrrolidin-3-one

C12H15NO — CID 23052682

IUPAC1-(3,4-dimethylphenyl)pyrrolidin-3-one
SMILESCc1ccc(N2CCC(=O)C2)cc1C
InChIInChI=1S/C12H15NO/c1-9-3-4-11(7-10(9)2)13-6-5-12(14)8-13/h3-4,7H,5-6,8H2,1-2H3
InChIKeyHTFLNIRHOZIGRF-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.08
Rot. Bonds1

About 1-(3,4-dimethylphenyl)pyrrolidin-3-one

1-(3,4-dimethylphenyl)pyrrolidin-3-one (PubChem CID 23052682) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)pyrrolidin-3-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)pyrrolidin-3-one
PubChem CID23052682
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1-(3,4-dimethylphenyl)pyrrolidin-3-one
SMILESCc1ccc(N2CCC(=O)C2)cc1C
InChIInChI=1S/C12H15NO/c1-9-3-4-11(7-10(9)2)13-6-5-12(14)8-13/h3-4,7H,5-6,8H2,1-2H3
InChIKeyHTFLNIRHOZIGRF-UHFFFAOYSA-N
XLogP2.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-(3,4-dimethylphenyl)pyrrolidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)pyrrolidin-3-one?
The IUPAC name of 1-(3,4-dimethylphenyl)pyrrolidin-3-one (CID 23052682) is 1-(3,4-dimethylphenyl)pyrrolidin-3-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)pyrrolidin-3-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)pyrrolidin-3-one is Cc1ccc(N2CCC(=O)C2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)pyrrolidin-3-one?
The InChIKey is HTFLNIRHOZIGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-9-3-4-11(7-10(9)2)13-6-5-12(14)8-13/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)pyrrolidin-3-one?
1-(3,4-dimethylphenyl)pyrrolidin-3-one has a molecular weight of 189.26 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)pyrrolidin-3-one is sourced from PubChem (CID 23052682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).