4-methyl-2-(1-methylimidazole-4-carbonyl)cyclohexan-1-one

C12H16N2O2 — CID 107972672

IUPAC4-methyl-2-(1-methylimidazole-4-carbonyl)cyclohexan-1-one
SMILESCC1CCC(=O)C(C(=O)c2cn(C)cn2)C1
InChIInChI=1S/C12H16N2O2/c1-8-3-4-11(15)9(5-8)12(16)10-6-14(2)7-13-10/h6-9H,3-5H2,1-2H3
InChIKeyZISRMUFHQPHPNX-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.61
Rot. Bonds2

About 4-methyl-2-(1-methylimidazole-4-carbonyl)cyclohexan-1-one

4-methyl-2-(1-methylimidazole-4-carbonyl)cyclohexan-1-one (PubChem CID 107972672) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-methyl-2-(1-methylimidazole-4-carbonyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-methyl-2-(1-methylimidazole-4-carbonyl)cyclohexan-1-one
PubChem CID107972672
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name4-methyl-2-(1-methylimidazole-4-carbonyl)cyclohexan-1-one
SMILESCC1CCC(=O)C(C(=O)c2cn(C)cn2)C1
InChIInChI=1S/C12H16N2O2/c1-8-3-4-11(15)9(5-8)12(16)10-6-14(2)7-13-10/h6-9H,3-5H2,1-2H3
InChIKeyZISRMUFHQPHPNX-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1-methylimidazole-4-carbonyl)cyclohexan-1-one?
The IUPAC name of 4-methyl-2-(1-methylimidazole-4-carbonyl)cyclohexan-1-one (CID 107972672) is 4-methyl-2-(1-methylimidazole-4-carbonyl)cyclohexan-1-one.
What is the SMILES notation for 4-methyl-2-(1-methylimidazole-4-carbonyl)cyclohexan-1-one?
The canonical SMILES for 4-methyl-2-(1-methylimidazole-4-carbonyl)cyclohexan-1-one is CC1CCC(=O)C(C(=O)c2cn(C)cn2)C1.
What is the InChIKey of 4-methyl-2-(1-methylimidazole-4-carbonyl)cyclohexan-1-one?
The InChIKey is ZISRMUFHQPHPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8-3-4-11(15)9(5-8)12(16)10-6-14(2)7-13-10/h6-9H,3-5H2,1-2H3.
What are the key properties of 4-methyl-2-(1-methylimidazole-4-carbonyl)cyclohexan-1-one?
4-methyl-2-(1-methylimidazole-4-carbonyl)cyclohexan-1-one has a molecular weight of 220.27 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1-methylimidazole-4-carbonyl)cyclohexan-1-one is sourced from PubChem (CID 107972672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).