1-(2-ethylimidazol-1-yl)cycloheptane-1-carboxylic acid

C13H20N2O2 — CID 114990239

IUPAC1-(2-ethylimidazol-1-yl)cycloheptane-1-carboxylic acid
SMILESCCc1nccn1C1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H20N2O2/c1-2-11-14-9-10-15(11)13(12(16)17)7-5-3-4-6-8-13/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyXDFBVWQYSJWGOC-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.58
Rot. Bonds3

About 1-(2-ethylimidazol-1-yl)cycloheptane-1-carboxylic acid

1-(2-ethylimidazol-1-yl)cycloheptane-1-carboxylic acid (PubChem CID 114990239) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(2-ethylimidazol-1-yl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylimidazol-1-yl)cycloheptane-1-carboxylic acid
PubChem CID114990239
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-(2-ethylimidazol-1-yl)cycloheptane-1-carboxylic acid
SMILESCCc1nccn1C1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H20N2O2/c1-2-11-14-9-10-15(11)13(12(16)17)7-5-3-4-6-8-13/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyXDFBVWQYSJWGOC-UHFFFAOYSA-N
XLogP2.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1-methylimidazol-2-yl)ethyl]cyclohexane-1-carboxylic acid
CID 114528834
1-(1-bicyclo[1.1.1]pentanyl)-2-ethylimidazole
CID 135192796
2-ethyl-1-[(1-fluorocyclohexyl)methyl]imidazole
CID 126847949
1-amino-2-[2-(2-ethylimidazol-1-yl)ethyl]cyclopentane-1-carboxylic acid
CID 79571562
2-(1-ethylimidazol-2-yl)-1-(1-hydroxycyclohexyl)ethanone
CID 103449747
1-[(1-ethylimidazol-2-yl)amino]cycloheptane-1-carboxylic acid
CID 62137475
1-(1-hydroxycycloheptyl)-2-(1-methylimidazol-2-yl)ethanone
CID 103450287
1-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 63293396
1-imidazol-1-ylcyclooctane-1-carboxylic acid
CID 82235123
1-(ethylamino)-3-(2-ethylimidazol-1-yl)cyclohexane-1-carboxylic acid
CID 79637528
1-(1-hydroxycyclohexyl)-2-(1-propylimidazol-2-yl)ethanone
CID 103449553
1-[(1-ethylimidazol-2-yl)methyl]cycloheptan-1-ol
CID 79744578

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylimidazol-1-yl)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(2-ethylimidazol-1-yl)cycloheptane-1-carboxylic acid (CID 114990239) is 1-(2-ethylimidazol-1-yl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(2-ethylimidazol-1-yl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(2-ethylimidazol-1-yl)cycloheptane-1-carboxylic acid is CCc1nccn1C1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-(2-ethylimidazol-1-yl)cycloheptane-1-carboxylic acid?
The InChIKey is XDFBVWQYSJWGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-2-11-14-9-10-15(11)13(12(16)17)7-5-3-4-6-8-13/h9-10H,2-8H2,1H3,(H,16,17).
What are the key properties of 1-(2-ethylimidazol-1-yl)cycloheptane-1-carboxylic acid?
1-(2-ethylimidazol-1-yl)cycloheptane-1-carboxylic acid has a molecular weight of 236.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylimidazol-1-yl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 114990239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).