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

C12H10N2O4 — CID 6622478

IUPAC2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCc1[nH]c(-c2ccc3c(c2)OCO3)nc1C(=O)O
InChIInChI=1S/C12H10N2O4/c1-6-10(12(15)16)14-11(13-6)7-2-3-8-9(4-7)18-5-17-8/h2-4H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyMZHPZXDTAPQVDZ-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.81
Rot. Bonds2

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

2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid (PubChem CID 6622478) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid
PubChem CID6622478
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCc1[nH]c(-c2ccc3c(c2)OCO3)nc1C(=O)O
InChIInChI=1S/C12H10N2O4/c1-6-10(12(15)16)14-11(13-6)7-2-3-8-9(4-7)18-5-17-8/h2-4H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyMZHPZXDTAPQVDZ-UHFFFAOYSA-N
XLogP1.81
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid
CID 102108395
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
2-(1,3-benzodioxol-5-yl)-6-methyl-1H-imidazo[4,5-b]pyridine
CID 79795462
4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
CID 53223206
5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid
CID 82207174
3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806099
5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid
CID 82204853
ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate
CID 59446803
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid (CID 6622478) is 2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid is Cc1[nH]c(-c2ccc3c(c2)OCO3)nc1C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid?
The InChIKey is MZHPZXDTAPQVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-6-10(12(15)16)14-11(13-6)7-2-3-8-9(4-7)18-5-17-8/h2-4H,5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid has a molecular weight of 246.22 g/mol, XLogP of 1.81, 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)-5-methyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 6622478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).