3-(2-methylimidazol-1-yl)cyclohexan-1-one

C10H14N2O — CID 68894376

IUPAC3-(2-methylimidazol-1-yl)cyclohexan-1-one
SMILESCc1nccn1C1CCCC(=O)C1
InChIInChI=1S/C10H14N2O/c1-8-11-5-6-12(8)9-3-2-4-10(13)7-9/h5-6,9H,2-4,7H2,1H3
InChIKeyXEHUIBVRQPPVJO-UHFFFAOYSA-N
MW178.24 g/mol
LogP1.88
Rot. Bonds1

About 3-(2-methylimidazol-1-yl)cyclohexan-1-one

3-(2-methylimidazol-1-yl)cyclohexan-1-one (PubChem CID 68894376) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is 3-(2-methylimidazol-1-yl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(2-methylimidazol-1-yl)cyclohexan-1-one
PubChem CID68894376
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name3-(2-methylimidazol-1-yl)cyclohexan-1-one
SMILESCc1nccn1C1CCCC(=O)C1
InChIInChI=1S/C10H14N2O/c1-8-11-5-6-12(8)9-3-2-4-10(13)7-9/h5-6,9H,2-4,7H2,1H3
InChIKeyXEHUIBVRQPPVJO-UHFFFAOYSA-N
XLogP1.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylimidazol-1-yl)cyclohexan-1-one?
The IUPAC name of 3-(2-methylimidazol-1-yl)cyclohexan-1-one (CID 68894376) is 3-(2-methylimidazol-1-yl)cyclohexan-1-one.
What is the SMILES notation for 3-(2-methylimidazol-1-yl)cyclohexan-1-one?
The canonical SMILES for 3-(2-methylimidazol-1-yl)cyclohexan-1-one is Cc1nccn1C1CCCC(=O)C1.
What is the InChIKey of 3-(2-methylimidazol-1-yl)cyclohexan-1-one?
The InChIKey is XEHUIBVRQPPVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-8-11-5-6-12(8)9-3-2-4-10(13)7-9/h5-6,9H,2-4,7H2,1H3.
What are the key properties of 3-(2-methylimidazol-1-yl)cyclohexan-1-one?
3-(2-methylimidazol-1-yl)cyclohexan-1-one has a molecular weight of 178.24 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylimidazol-1-yl)cyclohexan-1-one is sourced from PubChem (CID 68894376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).