4-imidazol-1-yloxane-4-carboxylic acid

C9H12N2O3 — CID 82235125

IUPAC4-imidazol-1-yloxane-4-carboxylic acid
SMILESO=C(O)C1(n2ccnc2)CCOCC1
InChIInChI=1S/C9H12N2O3/c12-8(13)9(1-5-14-6-2-9)11-4-3-10-7-11/h3-4,7H,1-2,5-6H2,(H,12,13)
InChIKeyQIXBVJUGNIPJNU-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.47
Rot. Bonds2

About 4-imidazol-1-yloxane-4-carboxylic acid

4-imidazol-1-yloxane-4-carboxylic acid (PubChem CID 82235125) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 4-imidazol-1-yloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-imidazol-1-yloxane-4-carboxylic acid
PubChem CID82235125
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name4-imidazol-1-yloxane-4-carboxylic acid
SMILESO=C(O)C1(n2ccnc2)CCOCC1
InChIInChI=1S/C9H12N2O3/c12-8(13)9(1-5-14-6-2-9)11-4-3-10-7-11/h3-4,7H,1-2,5-6H2,(H,12,13)
InChIKeyQIXBVJUGNIPJNU-UHFFFAOYSA-N
XLogP0.47
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-imidazol-1-ylcyclooctane-1-carboxylic acid
CID 82235123
4-imidazol-1-yl-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid
CID 70712775
1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-4-imidazol-1-ylpiperidine-4-carboxylic acid
CID 70784403
1-[(3-chloro-5-fluorophenyl)methyl]-4-imidazol-1-ylpiperidine-4-carboxylic acid
CID 56894489
4-imidazol-1-yl-1-[(3R)-3-(5-methylfuran-2-yl)butyl]piperidine-4-carboxylic acid
CID 95872164
4-imidazol-1-yl-1-(2-phenylethylcarbamoyl)piperidine-4-carboxylic acid
CID 56884519
4-imidazol-1-yl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 70785887
4-imidazol-1-yl-1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]piperidine-4-carboxylic acid
CID 95871370
1-[(2-ethoxyphenyl)methyl]-4-imidazol-1-ylpiperidine-4-carboxylic acid
CID 56889081
1-[(8-fluoroquinolin-2-yl)methyl]-4-imidazol-1-ylpiperidine-4-carboxylic acid
CID 56901729
4-(2-oxo-1H-imidazol-3-yl)oxane-4-carboxylic acid
CID 103124489
4-[(2-imidazol-1-ylethylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440421

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yloxane-4-carboxylic acid?
The IUPAC name of 4-imidazol-1-yloxane-4-carboxylic acid (CID 82235125) is 4-imidazol-1-yloxane-4-carboxylic acid.
What is the SMILES notation for 4-imidazol-1-yloxane-4-carboxylic acid?
The canonical SMILES for 4-imidazol-1-yloxane-4-carboxylic acid is O=C(O)C1(n2ccnc2)CCOCC1.
What is the InChIKey of 4-imidazol-1-yloxane-4-carboxylic acid?
The InChIKey is QIXBVJUGNIPJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c12-8(13)9(1-5-14-6-2-9)11-4-3-10-7-11/h3-4,7H,1-2,5-6H2,(H,12,13).
What are the key properties of 4-imidazol-1-yloxane-4-carboxylic acid?
4-imidazol-1-yloxane-4-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yloxane-4-carboxylic acid is sourced from PubChem (CID 82235125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).