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

C12H10N2O4 — CID 82295008

IUPAC4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)OCO3)c(C(=O)O)[nH]1
InChIInChI=1S/C12H10N2O4/c1-6-13-10(11(14-6)12(15)16)7-2-3-8-9(4-7)18-5-17-8/h2-4H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyDLPWMHCZEYSLOV-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.81
Rot. Bonds2

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

4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-carboxylic acid (PubChem CID 82295008) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-carboxylic acid
PubChem CID82295008
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)OCO3)c(C(=O)O)[nH]1
InChIInChI=1S/C12H10N2O4/c1-6-13-10(11(14-6)12(15)16)7-2-3-8-9(4-7)18-5-17-8/h2-4H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyDLPWMHCZEYSLOV-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-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazol-5-yl]acetic acid
CID 82306774
2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid
CID 102108395
2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid
CID 6622478
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid
CID 82295006
3-[4-(1,3-benzodioxol-5-yl)-5-bromo-1H-imidazol-2-yl]propanoic acid
CID 84611790
2-[4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazol-5-yl]-7-methyl-4H-azepine
CID 142081730
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
6-[6-(1,3-benzodioxol-5-yl)naphthalene-2-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 175640735
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82124091
2-(1,3-benzodioxol-5-yl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
CID 114373044
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-carboxylic acid (CID 82295008) is 4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-carboxylic acid is Cc1nc(-c2ccc3c(c2)OCO3)c(C(=O)O)[nH]1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-carboxylic acid?
The InChIKey is DLPWMHCZEYSLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-6-13-10(11(14-6)12(15)16)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 4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-carboxylic acid?
4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-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 4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 82295008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).