2-(4,5-dimethylimidazol-1-yl)-4-methylcyclohexane-1-carboxylic acid

C13H20N2O2 — CID 55182048

IUPAC2-(4,5-dimethylimidazol-1-yl)-4-methylcyclohexane-1-carboxylic acid
SMILESCc1ncn(C2CC(C)CCC2C(=O)O)c1C
InChIInChI=1S/C13H20N2O2/c1-8-4-5-11(13(16)17)12(6-8)15-7-14-9(2)10(15)3/h7-8,11-12H,4-6H2,1-3H3,(H,16,17)
InChIKeyNAXWRBOJNCFMBJ-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.56
Rot. Bonds2

About 2-(4,5-dimethylimidazol-1-yl)-4-methylcyclohexane-1-carboxylic acid

2-(4,5-dimethylimidazol-1-yl)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 55182048) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-(4,5-dimethylimidazol-1-yl)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4,5-dimethylimidazol-1-yl)-4-methylcyclohexane-1-carboxylic acid
PubChem CID55182048
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-(4,5-dimethylimidazol-1-yl)-4-methylcyclohexane-1-carboxylic acid
SMILESCc1ncn(C2CC(C)CCC2C(=O)O)c1C
InChIInChI=1S/C13H20N2O2/c1-8-4-5-11(13(16)17)12(6-8)15-7-14-9(2)10(15)3/h7-8,11-12H,4-6H2,1-3H3,(H,16,17)
InChIKeyNAXWRBOJNCFMBJ-UHFFFAOYSA-N
XLogP2.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethylimidazol-1-yl)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4,5-dimethylimidazol-1-yl)-4-methylcyclohexane-1-carboxylic acid (CID 55182048) is 2-(4,5-dimethylimidazol-1-yl)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4,5-dimethylimidazol-1-yl)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4,5-dimethylimidazol-1-yl)-4-methylcyclohexane-1-carboxylic acid is Cc1ncn(C2CC(C)CCC2C(=O)O)c1C.
What is the InChIKey of 2-(4,5-dimethylimidazol-1-yl)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is NAXWRBOJNCFMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-8-4-5-11(13(16)17)12(6-8)15-7-14-9(2)10(15)3/h7-8,11-12H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 2-(4,5-dimethylimidazol-1-yl)-4-methylcyclohexane-1-carboxylic acid?
2-(4,5-dimethylimidazol-1-yl)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 236.31 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethylimidazol-1-yl)-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 55182048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).