4-(2-oxo-1H-imidazol-3-yl)oxane-4-carboxylic acid

C9H12N2O4 — CID 103124489

IUPAC4-(2-oxo-1H-imidazol-3-yl)oxane-4-carboxylic acid
SMILESO=C(O)C1(n2cc[nH]c2=O)CCOCC1
InChIInChI=1S/C9H12N2O4/c12-7(13)9(1-5-15-6-2-9)11-4-3-10-8(11)14/h3-4H,1-2,5-6H2,(H,10,14)(H,12,13)
InChIKeyPGGYYHSUSUEKFF-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.23
Rot. Bonds2

About 4-(2-oxo-1H-imidazol-3-yl)oxane-4-carboxylic acid

4-(2-oxo-1H-imidazol-3-yl)oxane-4-carboxylic acid (PubChem CID 103124489) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 4-(2-oxo-1H-imidazol-3-yl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-oxo-1H-imidazol-3-yl)oxane-4-carboxylic acid
PubChem CID103124489
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name4-(2-oxo-1H-imidazol-3-yl)oxane-4-carboxylic acid
SMILESO=C(O)C1(n2cc[nH]c2=O)CCOCC1
InChIInChI=1S/C9H12N2O4/c12-7(13)9(1-5-15-6-2-9)11-4-3-10-8(11)14/h3-4H,1-2,5-6H2,(H,10,14)(H,12,13)
InChIKeyPGGYYHSUSUEKFF-UHFFFAOYSA-N
XLogP-0.23
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-1H-imidazol-3-yl)oxane-4-carboxylic acid?
The IUPAC name of 4-(2-oxo-1H-imidazol-3-yl)oxane-4-carboxylic acid (CID 103124489) is 4-(2-oxo-1H-imidazol-3-yl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(2-oxo-1H-imidazol-3-yl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(2-oxo-1H-imidazol-3-yl)oxane-4-carboxylic acid is O=C(O)C1(n2cc[nH]c2=O)CCOCC1.
What is the InChIKey of 4-(2-oxo-1H-imidazol-3-yl)oxane-4-carboxylic acid?
The InChIKey is PGGYYHSUSUEKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c12-7(13)9(1-5-15-6-2-9)11-4-3-10-8(11)14/h3-4H,1-2,5-6H2,(H,10,14)(H,12,13).
What are the key properties of 4-(2-oxo-1H-imidazol-3-yl)oxane-4-carboxylic acid?
4-(2-oxo-1H-imidazol-3-yl)oxane-4-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-1H-imidazol-3-yl)oxane-4-carboxylic acid is sourced from PubChem (CID 103124489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).