3-[(4,5-dimethylimidazol-1-yl)methyl]oxolane-2-carboxylic acid

C11H16N2O3 — CID 165450195

IUPAC3-[(4,5-dimethylimidazol-1-yl)methyl]oxolane-2-carboxylic acid
SMILESCc1ncn(CC2CCOC2C(=O)O)c1C
InChIInChI=1S/C11H16N2O3/c1-7-8(2)13(6-12-7)5-9-3-4-16-10(9)11(14)15/h6,9-10H,3-5H2,1-2H3,(H,14,15)
InChIKeyWGOSPXJGQVXYLB-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.99
Rot. Bonds3

About 3-[(4,5-dimethylimidazol-1-yl)methyl]oxolane-2-carboxylic acid

3-[(4,5-dimethylimidazol-1-yl)methyl]oxolane-2-carboxylic acid (PubChem CID 165450195) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-[(4,5-dimethylimidazol-1-yl)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4,5-dimethylimidazol-1-yl)methyl]oxolane-2-carboxylic acid
PubChem CID165450195
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name3-[(4,5-dimethylimidazol-1-yl)methyl]oxolane-2-carboxylic acid
SMILESCc1ncn(CC2CCOC2C(=O)O)c1C
InChIInChI=1S/C11H16N2O3/c1-7-8(2)13(6-12-7)5-9-3-4-16-10(9)11(14)15/h6,9-10H,3-5H2,1-2H3,(H,14,15)
InChIKeyWGOSPXJGQVXYLB-UHFFFAOYSA-N
XLogP0.99
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethylimidazol-1-yl)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 3-[(4,5-dimethylimidazol-1-yl)methyl]oxolane-2-carboxylic acid (CID 165450195) is 3-[(4,5-dimethylimidazol-1-yl)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 3-[(4,5-dimethylimidazol-1-yl)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 3-[(4,5-dimethylimidazol-1-yl)methyl]oxolane-2-carboxylic acid is Cc1ncn(CC2CCOC2C(=O)O)c1C.
What is the InChIKey of 3-[(4,5-dimethylimidazol-1-yl)methyl]oxolane-2-carboxylic acid?
The InChIKey is WGOSPXJGQVXYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-7-8(2)13(6-12-7)5-9-3-4-16-10(9)11(14)15/h6,9-10H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 3-[(4,5-dimethylimidazol-1-yl)methyl]oxolane-2-carboxylic acid?
3-[(4,5-dimethylimidazol-1-yl)methyl]oxolane-2-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethylimidazol-1-yl)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 165450195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).