5-(3-propan-2-ylimidazol-4-yl)cyclohexane-1,3-dione

C12H16N2O2 — CID 81341194

IUPAC5-(3-propan-2-ylimidazol-4-yl)cyclohexane-1,3-dione
SMILESCC(C)n1cncc1C1CC(=O)CC(=O)C1
InChIInChI=1S/C12H16N2O2/c1-8(2)14-7-13-6-12(14)9-3-10(15)5-11(16)4-9/h6-9H,3-5H2,1-2H3
InChIKeyHYPFLVMOLZPQEV-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.87
Rot. Bonds2

About 5-(3-propan-2-ylimidazol-4-yl)cyclohexane-1,3-dione

5-(3-propan-2-ylimidazol-4-yl)cyclohexane-1,3-dione (PubChem CID 81341194) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 5-(3-propan-2-ylimidazol-4-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(3-propan-2-ylimidazol-4-yl)cyclohexane-1,3-dione
PubChem CID81341194
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name5-(3-propan-2-ylimidazol-4-yl)cyclohexane-1,3-dione
SMILESCC(C)n1cncc1C1CC(=O)CC(=O)C1
InChIInChI=1S/C12H16N2O2/c1-8(2)14-7-13-6-12(14)9-3-10(15)5-11(16)4-9/h6-9H,3-5H2,1-2H3
InChIKeyHYPFLVMOLZPQEV-UHFFFAOYSA-N
XLogP1.87
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(3-propan-2-ylimidazol-4-yl)cyclohexane-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

5-[2-(chloromethyl)cyclopropyl]-1-propan-2-ylimidazole
CID 81358333
1-(5-cyclopropylimidazol-1-yl)ethanethiol
CID 147733505
5-(3-methylpyrrolidin-2-yl)-1-propan-2-ylimidazole
CID 66162395
2-(3-propan-2-ylimidazol-4-yl)oxolan-3-amine
CID 79365132
5-(3-propan-2-ylimidazol-4-yl)-4,5-dihydro-1H-imidazol-2-amine
CID 79509780
2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazinane
CID 66217524
tert-butyl (2S)-2-(3-propan-2-ylimidazol-4-yl)pyrrolidine-1-carboxylate
CID 114986197
5-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidin-2-one
CID 104687081
[2-(3-propan-2-ylimidazol-4-yl)oxolan-3-yl]methanamine
CID 79368224
2-methyl-N-[[2-(3-propan-2-ylimidazol-4-yl)cyclopropyl]methyl]propan-2-amine
CID 66161855
5-cyclopropyl-1-heptan-2-ylimidazole
CID 116811645
2-(5-pyrrolidin-3-ylimidazol-1-yl)propanamide
CID 114721725

Frequently Asked Questions

What is the IUPAC name of 5-(3-propan-2-ylimidazol-4-yl)cyclohexane-1,3-dione?
The IUPAC name of 5-(3-propan-2-ylimidazol-4-yl)cyclohexane-1,3-dione (CID 81341194) is 5-(3-propan-2-ylimidazol-4-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(3-propan-2-ylimidazol-4-yl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(3-propan-2-ylimidazol-4-yl)cyclohexane-1,3-dione is CC(C)n1cncc1C1CC(=O)CC(=O)C1.
What is the InChIKey of 5-(3-propan-2-ylimidazol-4-yl)cyclohexane-1,3-dione?
The InChIKey is HYPFLVMOLZPQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8(2)14-7-13-6-12(14)9-3-10(15)5-11(16)4-9/h6-9H,3-5H2,1-2H3.
What are the key properties of 5-(3-propan-2-ylimidazol-4-yl)cyclohexane-1,3-dione?
5-(3-propan-2-ylimidazol-4-yl)cyclohexane-1,3-dione has a molecular weight of 220.27 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-propan-2-ylimidazol-4-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 81341194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).