4,4-dimethyl-6-methylidene-2-pyrrolidin-2-ylcyclohex-2-en-1-one

C13H19NO — CID 54111402

IUPAC4,4-dimethyl-6-methylidene-2-pyrrolidin-2-ylcyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C=C(C2CCCN2)C1=O
InChIInChI=1S/C13H19NO/c1-9-7-13(2,3)8-10(12(9)15)11-5-4-6-14-11/h8,11,14H,1,4-7H2,2-3H3
InChIKeyNHJFWPDUWKOZEQ-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.22
Rot. Bonds1

About 4,4-dimethyl-6-methylidene-2-pyrrolidin-2-ylcyclohex-2-en-1-one

4,4-dimethyl-6-methylidene-2-pyrrolidin-2-ylcyclohex-2-en-1-one (PubChem CID 54111402) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 4,4-dimethyl-6-methylidene-2-pyrrolidin-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-6-methylidene-2-pyrrolidin-2-ylcyclohex-2-en-1-one
PubChem CID54111402
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name4,4-dimethyl-6-methylidene-2-pyrrolidin-2-ylcyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C=C(C2CCCN2)C1=O
InChIInChI=1S/C13H19NO/c1-9-7-13(2,3)8-10(12(9)15)11-5-4-6-14-11/h8,11,14H,1,4-7H2,2-3H3
InChIKeyNHJFWPDUWKOZEQ-UHFFFAOYSA-N
XLogP2.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-6-methylidene-2-pyrrolidin-2-ylcyclohex-2-en-1-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 4,4-dimethyl-6-methylidene-2-pyrrolidin-2-ylcyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethyl-6-methylidene-2-pyrrolidin-2-ylcyclohex-2-en-1-one (CID 54111402) is 4,4-dimethyl-6-methylidene-2-pyrrolidin-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-6-methylidene-2-pyrrolidin-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-6-methylidene-2-pyrrolidin-2-ylcyclohex-2-en-1-one is C=C1CC(C)(C)C=C(C2CCCN2)C1=O.
What is the InChIKey of 4,4-dimethyl-6-methylidene-2-pyrrolidin-2-ylcyclohex-2-en-1-one?
The InChIKey is NHJFWPDUWKOZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-9-7-13(2,3)8-10(12(9)15)11-5-4-6-14-11/h8,11,14H,1,4-7H2,2-3H3.
What are the key properties of 4,4-dimethyl-6-methylidene-2-pyrrolidin-2-ylcyclohex-2-en-1-one?
4,4-dimethyl-6-methylidene-2-pyrrolidin-2-ylcyclohex-2-en-1-one has a molecular weight of 205.30 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-methylidene-2-pyrrolidin-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 54111402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).