3-(oxan-4-yl)imidazole-4-carboxylic acid

C9H12N2O3 — CID 83679108

IUPAC3-(oxan-4-yl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cncn1C1CCOCC1
InChIInChI=1S/C9H12N2O3/c12-9(13)8-5-10-6-11(8)7-1-3-14-4-2-7/h5-7H,1-4H2,(H,12,13)
InChIKeyJUONTOOPVYWEAI-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.93
Rot. Bonds2

About 3-(oxan-4-yl)imidazole-4-carboxylic acid

3-(oxan-4-yl)imidazole-4-carboxylic acid (PubChem CID 83679108) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-(oxan-4-yl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(oxan-4-yl)imidazole-4-carboxylic acid
PubChem CID83679108
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-(oxan-4-yl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cncn1C1CCOCC1
InChIInChI=1S/C9H12N2O3/c12-9(13)8-5-10-6-11(8)7-1-3-14-4-2-7/h5-7H,1-4H2,(H,12,13)
InChIKeyJUONTOOPVYWEAI-UHFFFAOYSA-N
XLogP0.93
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 ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yl)imidazole-4-carboxylic acid?
The IUPAC name of 3-(oxan-4-yl)imidazole-4-carboxylic acid (CID 83679108) is 3-(oxan-4-yl)imidazole-4-carboxylic acid.
What is the SMILES notation for 3-(oxan-4-yl)imidazole-4-carboxylic acid?
The canonical SMILES for 3-(oxan-4-yl)imidazole-4-carboxylic acid is O=C(O)c1cncn1C1CCOCC1.
What is the InChIKey of 3-(oxan-4-yl)imidazole-4-carboxylic acid?
The InChIKey is JUONTOOPVYWEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c12-9(13)8-5-10-6-11(8)7-1-3-14-4-2-7/h5-7H,1-4H2,(H,12,13).
What are the key properties of 3-(oxan-4-yl)imidazole-4-carboxylic acid?
3-(oxan-4-yl)imidazole-4-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yl)imidazole-4-carboxylic acid is sourced from PubChem (CID 83679108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).