3-(4-ethynylcyclohexyl)-4,5-dihydroimidazole-4-carboxylic acid

C12H16N2O2 — CID 130256342

IUPAC3-(4-ethynylcyclohexyl)-4,5-dihydroimidazole-4-carboxylic acid
SMILESC#CC1CCC(N2C=NCC2C(=O)O)CC1
InChIInChI=1S/C12H16N2O2/c1-2-9-3-5-10(6-4-9)14-8-13-7-11(14)12(15)16/h1,8-11H,3-7H2,(H,15,16)
InChIKeyJYZMTFCZFDBBCT-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.98
Rot. Bonds2

About 3-(4-ethynylcyclohexyl)-4,5-dihydroimidazole-4-carboxylic acid

3-(4-ethynylcyclohexyl)-4,5-dihydroimidazole-4-carboxylic acid (PubChem CID 130256342) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(4-ethynylcyclohexyl)-4,5-dihydroimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-ethynylcyclohexyl)-4,5-dihydroimidazole-4-carboxylic acid
PubChem CID130256342
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-(4-ethynylcyclohexyl)-4,5-dihydroimidazole-4-carboxylic acid
SMILESC#CC1CCC(N2C=NCC2C(=O)O)CC1
InChIInChI=1S/C12H16N2O2/c1-2-9-3-5-10(6-4-9)14-8-13-7-11(14)12(15)16/h1,8-11H,3-7H2,(H,15,16)
InChIKeyJYZMTFCZFDBBCT-UHFFFAOYSA-N
XLogP0.98
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-5-propan-2-yl-4,5-dihydroimidazole
CID 139308350
3-(4-ethynylpiperidin-1-yl)azetidine-1-carboxylic acid
CID 155212242
1-chloro-5,6-dihydro-4H-pyrimidine-5-carboxylic acid
CID 57186276
3-ethynylcyclohexane-1-carboxylic acid
CID 139914297
(2R)-1-(1-cyclopropylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 79034669
1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylic acid;hydrochloride
CID 126796367
1-ethynyl-4-methylcyclohexane;formaldehyde
CID 171105217
1-bromo-4-ethynylcyclohexane
CID 147846711
4-[4-(aminomethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 84735443
2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylic acid
CID 19990612
1-(1-cyclopropylpyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43639281
1,1-dioxo-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-b]thiazine-7-carboxylic acid
CID 130020367

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethynylcyclohexyl)-4,5-dihydroimidazole-4-carboxylic acid?
The IUPAC name of 3-(4-ethynylcyclohexyl)-4,5-dihydroimidazole-4-carboxylic acid (CID 130256342) is 3-(4-ethynylcyclohexyl)-4,5-dihydroimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-ethynylcyclohexyl)-4,5-dihydroimidazole-4-carboxylic acid?
The canonical SMILES for 3-(4-ethynylcyclohexyl)-4,5-dihydroimidazole-4-carboxylic acid is C#CC1CCC(N2C=NCC2C(=O)O)CC1.
What is the InChIKey of 3-(4-ethynylcyclohexyl)-4,5-dihydroimidazole-4-carboxylic acid?
The InChIKey is JYZMTFCZFDBBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-2-9-3-5-10(6-4-9)14-8-13-7-11(14)12(15)16/h1,8-11H,3-7H2,(H,15,16).
What are the key properties of 3-(4-ethynylcyclohexyl)-4,5-dihydroimidazole-4-carboxylic acid?
3-(4-ethynylcyclohexyl)-4,5-dihydroimidazole-4-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethynylcyclohexyl)-4,5-dihydroimidazole-4-carboxylic acid is sourced from PubChem (CID 130256342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).