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

C9H12N2O4 — CID 103124434

IUPAC3-methyl-4-(2-oxo-1H-imidazol-3-yl)oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1n1cc[nH]c1=O
InChIInChI=1S/C9H12N2O4/c1-9(7(12)13)5-15-4-6(9)11-3-2-10-8(11)14/h2-3,6H,4-5H2,1H3,(H,10,14)(H,12,13)
InChIKeyOJHUWULEVWOJRM-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.16
Rot. Bonds2

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

3-methyl-4-(2-oxo-1H-imidazol-3-yl)oxolane-3-carboxylic acid (PubChem CID 103124434) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-methyl-4-(2-oxo-1H-imidazol-3-yl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-(2-oxo-1H-imidazol-3-yl)oxolane-3-carboxylic acid
PubChem CID103124434
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name3-methyl-4-(2-oxo-1H-imidazol-3-yl)oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1n1cc[nH]c1=O
InChIInChI=1S/C9H12N2O4/c1-9(7(12)13)5-15-4-6(9)11-3-2-10-8(11)14/h2-3,6H,4-5H2,1H3,(H,10,14)(H,12,13)
InChIKeyOJHUWULEVWOJRM-UHFFFAOYSA-N
XLogP-0.16
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 ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-oxo-1H-imidazol-3-yl)oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-(2-oxo-1H-imidazol-3-yl)oxolane-3-carboxylic acid (CID 103124434) is 3-methyl-4-(2-oxo-1H-imidazol-3-yl)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-(2-oxo-1H-imidazol-3-yl)oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-(2-oxo-1H-imidazol-3-yl)oxolane-3-carboxylic acid is CC1(C(=O)O)COCC1n1cc[nH]c1=O.
What is the InChIKey of 3-methyl-4-(2-oxo-1H-imidazol-3-yl)oxolane-3-carboxylic acid?
The InChIKey is OJHUWULEVWOJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-9(7(12)13)5-15-4-6(9)11-3-2-10-8(11)14/h2-3,6H,4-5H2,1H3,(H,10,14)(H,12,13).
What are the key properties of 3-methyl-4-(2-oxo-1H-imidazol-3-yl)oxolane-3-carboxylic acid?
3-methyl-4-(2-oxo-1H-imidazol-3-yl)oxolane-3-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of -0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-oxo-1H-imidazol-3-yl)oxolane-3-carboxylic acid is sourced from PubChem (CID 103124434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).