5-(1H-imidazol-2-yl)-4,4-dimethylcyclohex-2-en-1-one

C11H14N2O — CID 18320225

IUPAC5-(1H-imidazol-2-yl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCC1(C)C=CC(=O)CC1c1ncc[nH]1
InChIInChI=1S/C11H14N2O/c1-11(2)4-3-8(14)7-9(11)10-12-5-6-13-10/h3-6,9H,7H2,1-2H3,(H,12,13)
InChIKeyVUBOOWNGEZBIDL-UHFFFAOYSA-N
MW190.25 g/mol
LogP2.05
Rot. Bonds1

About 5-(1H-imidazol-2-yl)-4,4-dimethylcyclohex-2-en-1-one

5-(1H-imidazol-2-yl)-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 18320225) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 5-(1H-imidazol-2-yl)-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(1H-imidazol-2-yl)-4,4-dimethylcyclohex-2-en-1-one
PubChem CID18320225
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name5-(1H-imidazol-2-yl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCC1(C)C=CC(=O)CC1c1ncc[nH]1
InChIInChI=1S/C11H14N2O/c1-11(2)4-3-8(14)7-9(11)10-12-5-6-13-10/h3-6,9H,7H2,1-2H3,(H,12,13)
InChIKeyVUBOOWNGEZBIDL-UHFFFAOYSA-N
XLogP2.05
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-imidazol-2-yl)-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 5-(1H-imidazol-2-yl)-4,4-dimethylcyclohex-2-en-1-one (CID 18320225) is 5-(1H-imidazol-2-yl)-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 5-(1H-imidazol-2-yl)-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 5-(1H-imidazol-2-yl)-4,4-dimethylcyclohex-2-en-1-one is CC1(C)C=CC(=O)CC1c1ncc[nH]1.
What is the InChIKey of 5-(1H-imidazol-2-yl)-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is VUBOOWNGEZBIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-11(2)4-3-8(14)7-9(11)10-12-5-6-13-10/h3-6,9H,7H2,1-2H3,(H,12,13).
What are the key properties of 5-(1H-imidazol-2-yl)-4,4-dimethylcyclohex-2-en-1-one?
5-(1H-imidazol-2-yl)-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 190.25 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-imidazol-2-yl)-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 18320225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).