2-(1,3-benzodioxol-5-yl)-1H-imidazole-5-carboxylic acid

C11H8N2O4 — CID 55051249

IUPAC2-(1,3-benzodioxol-5-yl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc3c(c2)OCO3)[nH]1
InChIInChI=1S/C11H8N2O4/c14-11(15)7-4-12-10(13-7)6-1-2-8-9(3-6)17-5-16-8/h1-4H,5H2,(H,12,13)(H,14,15)
InChIKeyQJPLALPFUUCFLS-UHFFFAOYSA-N
MW232.19 g/mol
LogP1.50
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-1H-imidazole-5-carboxylic acid

2-(1,3-benzodioxol-5-yl)-1H-imidazole-5-carboxylic acid (PubChem CID 55051249) has the molecular formula C11H8N2O4 and a molecular weight of 232.19 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1H-imidazole-5-carboxylic acid
PubChem CID55051249
Molecular FormulaC11H8N2O4
Molecular Weight232.19 g/mol
Exact Mass232.05
IUPAC Name2-(1,3-benzodioxol-5-yl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc3c(c2)OCO3)[nH]1
InChIInChI=1S/C11H8N2O4/c14-11(15)7-4-12-10(13-7)6-1-2-8-9(3-6)17-5-16-8/h1-4H,5H2,(H,12,13)(H,14,15)
InChIKeyQJPLALPFUUCFLS-UHFFFAOYSA-N
XLogP1.50
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1H-imidazole-5-carboxylic acid (CID 55051249) is 2-(1,3-benzodioxol-5-yl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1H-imidazole-5-carboxylic acid is O=C(O)c1cnc(-c2ccc3c(c2)OCO3)[nH]1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1H-imidazole-5-carboxylic acid?
The InChIKey is QJPLALPFUUCFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4/c14-11(15)7-4-12-10(13-7)6-1-2-8-9(3-6)17-5-16-8/h1-4H,5H2,(H,12,13)(H,14,15).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1H-imidazole-5-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-1H-imidazole-5-carboxylic acid has a molecular weight of 232.19 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 55051249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).