2-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylcyclohexane-1,3-dione

C12H17NO2 — CID 7305867

IUPAC2-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C2=NCCC2)C(=O)C1
InChIInChI=1S/C12H17NO2/c1-12(2)6-9(14)11(10(15)7-12)8-4-3-5-13-8/h11H,3-7H2,1-2H3
InChIKeyNFRVXCJAPUJHPV-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.80
Rot. Bonds1

About 2-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylcyclohexane-1,3-dione

2-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 7305867) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylcyclohexane-1,3-dione
PubChem CID7305867
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C2=NCCC2)C(=O)C1
InChIInChI=1S/C12H17NO2/c1-12(2)6-9(14)11(10(15)7-12)8-4-3-5-13-8/h11H,3-7H2,1-2H3
InChIKeyNFRVXCJAPUJHPV-UHFFFAOYSA-N
XLogP1.80
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylcyclohexane-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

2,6-dimethyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione
CID 90667888
2,6,6-Trimethyl-2,3a,5,7-tetrahydroindole-3,4-dione
CID 90667889
2-Butanoyl-3-butylimino-5,5-dimethylcyclohexan-1-one
CID 7169199
5,5-Dimethyl-3-methylimino-2-pentanoylcyclohexan-1-one
CID 28469096
5,5-Dimethyl-2-pentanoyl-3-propan-2-yliminocyclohexan-1-one
CID 28469101
3-(2,3,4,5-Tetrahydropyridin-6-yl)spiro[5.5]undecane-2,4-dione
CID 53648228
2-(4-Ethyl-2,3,4,5-tetrahydropyridin-6-yl)-5,5-dimethylcyclohexane-1,3-dione
CID 53681879
2-(2,4-Dimethyl-2,3,4,5-tetrahydropyridin-6-yl)-5,5-dimethylcyclohexane-1,3-dione
CID 53683448
5,5-dimethyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)cyclohexane-1,3-dione
CID 53702408
5-Propan-2-yl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione
CID 53717461
5,5-dimethyl-2-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione
CID 53782921
2-(2,4-Dimethyl-2,3,4,5-tetrahydropyridin-6-yl)-5-propan-2-ylcyclohexane-1,3-dione
CID 53813541

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylcyclohexane-1,3-dione (CID 7305867) is 2-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C2=NCCC2)C(=O)C1.
What is the InChIKey of 2-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is NFRVXCJAPUJHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-12(2)6-9(14)11(10(15)7-12)8-4-3-5-13-8/h11H,3-7H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylcyclohexane-1,3-dione?
2-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 207.27 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 7305867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).