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

C14H21NO2 — CID 54180103

IUPAC5-butan-2-yl-2-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione
SMILESCCC(C)C1CC(=O)C(C2=NCCC2)C(=O)C1
InChIInChI=1S/C14H21NO2/c1-3-9(2)10-7-12(16)14(13(17)8-10)11-5-4-6-15-11/h9-10,14H,3-8H2,1-2H3
InChIKeyPBEQULMBKGRLRF-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.43
Rot. Bonds3

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

5-butan-2-yl-2-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione (PubChem CID 54180103) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 5-butan-2-yl-2-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-butan-2-yl-2-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione
PubChem CID54180103
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name5-butan-2-yl-2-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione
SMILESCCC(C)C1CC(=O)C(C2=NCCC2)C(=O)C1
InChIInChI=1S/C14H21NO2/c1-3-9(2)10-7-12(16)14(13(17)8-10)11-5-4-6-15-11/h9-10,14H,3-8H2,1-2H3
InChIKeyPBEQULMBKGRLRF-UHFFFAOYSA-N
XLogP2.43
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.43
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

2,6-dimethyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione
CID 90667888
1-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]propan-2-one
CID 135075822
2-Butanoyl-3-butylimino-5,5-dimethylcyclohexan-1-one
CID 7169199
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
2-(2,4-Dimethyl-2,3,4,5-tetrahydropyridin-6-yl)-5-propan-2-ylcyclohexane-1,3-dione
CID 53813541
2-(4-Ethyl-2,3,4,5-tetrahydropyridin-6-yl)-5-propan-2-ylcyclohexane-1,3-dione
CID 53860751

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione?
The IUPAC name of 5-butan-2-yl-2-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione (CID 54180103) is 5-butan-2-yl-2-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-butan-2-yl-2-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione?
The canonical SMILES for 5-butan-2-yl-2-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione is CCC(C)C1CC(=O)C(C2=NCCC2)C(=O)C1.
What is the InChIKey of 5-butan-2-yl-2-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione?
The InChIKey is PBEQULMBKGRLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-9(2)10-7-12(16)14(13(17)8-10)11-5-4-6-15-11/h9-10,14H,3-8H2,1-2H3.
What are the key properties of 5-butan-2-yl-2-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione?
5-butan-2-yl-2-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione has a molecular weight of 235.33 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 54180103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).