2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid

C12H8N2O6 — CID 102108395

IUPAC2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid
SMILESO=C(O)c1nc(-c2ccc3c(c2)OCO3)[nH]c1C(=O)O
InChIInChI=1S/C12H8N2O6/c15-11(16)8-9(12(17)18)14-10(13-8)5-1-2-6-7(3-5)20-4-19-6/h1-3H,4H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyQUMLXJJPRSQVLQ-UHFFFAOYSA-N
MW276.20 g/mol
LogP1.20
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid

2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid (PubChem CID 102108395) has the molecular formula C12H8N2O6 and a molecular weight of 276.20 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid
PubChem CID102108395
Molecular FormulaC12H8N2O6
Molecular Weight276.20 g/mol
Exact Mass276.04
IUPAC Name2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid
SMILESO=C(O)c1nc(-c2ccc3c(c2)OCO3)[nH]c1C(=O)O
InChIInChI=1S/C12H8N2O6/c15-11(16)8-9(12(17)18)14-10(13-8)5-1-2-6-7(3-5)20-4-19-6/h1-3H,4H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyQUMLXJJPRSQVLQ-UHFFFAOYSA-N
XLogP1.20
TPSA121.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid
CID 6622478
4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-carboxylic acid
CID 82295008
5-amino-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid
CID 103199844
2-(1,3-benzodioxol-5-yl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
CID 114373044
4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
CID 53223206
3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806099
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid
CID 82295006
4-(difluoromethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-5-carboxylic acid
CID 103198964
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid
CID 82207174
3-[4-(1,3-benzodioxol-5-yl)-5-bromo-1H-imidazol-2-yl]propanoic acid
CID 84611790
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid (CID 102108395) is 2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid is O=C(O)c1nc(-c2ccc3c(c2)OCO3)[nH]c1C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid?
The InChIKey is QUMLXJJPRSQVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O6/c15-11(16)8-9(12(17)18)14-10(13-8)5-1-2-6-7(3-5)20-4-19-6/h1-3H,4H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid?
2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid has a molecular weight of 276.20 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid is sourced from PubChem (CID 102108395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).