2-(3-methylimidazol-4-yl)oxolane-3-carboxylic acid

C9H12N2O3 — CID 79367840

IUPAC2-(3-methylimidazol-4-yl)oxolane-3-carboxylic acid
SMILESCn1cncc1C1OCCC1C(=O)O
InChIInChI=1S/C9H12N2O3/c1-11-5-10-4-7(11)8-6(9(12)13)2-3-14-8/h4-6,8H,2-3H2,1H3,(H,12,13)
InChIKeyMNBMUTWTUHLWNH-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.58
Rot. Bonds2

About 2-(3-methylimidazol-4-yl)oxolane-3-carboxylic acid

2-(3-methylimidazol-4-yl)oxolane-3-carboxylic acid (PubChem CID 79367840) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-(3-methylimidazol-4-yl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylimidazol-4-yl)oxolane-3-carboxylic acid
PubChem CID79367840
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-(3-methylimidazol-4-yl)oxolane-3-carboxylic acid
SMILESCn1cncc1C1OCCC1C(=O)O
InChIInChI=1S/C9H12N2O3/c1-11-5-10-4-7(11)8-6(9(12)13)2-3-14-8/h4-6,8H,2-3H2,1H3,(H,12,13)
InChIKeyMNBMUTWTUHLWNH-UHFFFAOYSA-N
XLogP0.58
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 ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-4-yl)oxolane-3-carboxylic acid?
The IUPAC name of 2-(3-methylimidazol-4-yl)oxolane-3-carboxylic acid (CID 79367840) is 2-(3-methylimidazol-4-yl)oxolane-3-carboxylic acid.
What is the SMILES notation for 2-(3-methylimidazol-4-yl)oxolane-3-carboxylic acid?
The canonical SMILES for 2-(3-methylimidazol-4-yl)oxolane-3-carboxylic acid is Cn1cncc1C1OCCC1C(=O)O.
What is the InChIKey of 2-(3-methylimidazol-4-yl)oxolane-3-carboxylic acid?
The InChIKey is MNBMUTWTUHLWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-11-5-10-4-7(11)8-6(9(12)13)2-3-14-8/h4-6,8H,2-3H2,1H3,(H,12,13).
What are the key properties of 2-(3-methylimidazol-4-yl)oxolane-3-carboxylic acid?
2-(3-methylimidazol-4-yl)oxolane-3-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-4-yl)oxolane-3-carboxylic acid is sourced from PubChem (CID 79367840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).