5,5-dimethyl-2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione

C13H19NO2 — CID 54151770

IUPAC5,5-dimethyl-2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione
SMILESCC1CCC(C2C(=O)CC(C)(C)CC2=O)=N1
InChIInChI=1S/C13H19NO2/c1-8-4-5-9(14-8)12-10(15)6-13(2,3)7-11(12)16/h8,12H,4-7H2,1-3H3
InChIKeyOIGBCEPMHFIQBF-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.18
Rot. Bonds1

About 5,5-dimethyl-2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione

5,5-dimethyl-2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione (PubChem CID 54151770) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 5,5-dimethyl-2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione
PubChem CID54151770
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name5,5-dimethyl-2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione
SMILESCC1CCC(C2C(=O)CC(C)(C)CC2=O)=N1
InChIInChI=1S/C13H19NO2/c1-8-4-5-9(14-8)12-10(15)6-13(2,3)7-11(12)16/h8,12H,4-7H2,1-3H3
InChIKeyOIGBCEPMHFIQBF-UHFFFAOYSA-N
XLogP2.18
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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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
2-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylcyclohexane-1,3-dione
CID 7305867
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

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione (CID 54151770) is 5,5-dimethyl-2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione is CC1CCC(C2C(=O)CC(C)(C)CC2=O)=N1.
What is the InChIKey of 5,5-dimethyl-2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione?
The InChIKey is OIGBCEPMHFIQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8-4-5-9(14-8)12-10(15)6-13(2,3)7-11(12)16/h8,12H,4-7H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione?
5,5-dimethyl-2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione has a molecular weight of 221.30 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 54151770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).