5-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazole-2-carboxylic acid

C12H10N2O4 — CID 116878557

IUPAC5-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazole-2-carboxylic acid
SMILESCc1cc2c(cc1-c1cnc(C(=O)O)[nH]1)OCO2
InChIInChI=1S/C12H10N2O4/c1-6-2-9-10(18-5-17-9)3-7(6)8-4-13-11(14-8)12(15)16/h2-4H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyKXYFVZCNJHBNMJ-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.81
Rot. Bonds2

About 5-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazole-2-carboxylic acid

5-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazole-2-carboxylic acid (PubChem CID 116878557) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 5-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazole-2-carboxylic acid
PubChem CID116878557
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name5-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazole-2-carboxylic acid
SMILESCc1cc2c(cc1-c1cnc(C(=O)O)[nH]1)OCO2
InChIInChI=1S/C12H10N2O4/c1-6-2-9-10(18-5-17-9)3-7(6)8-4-13-11(14-8)12(15)16/h2-4H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyKXYFVZCNJHBNMJ-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

[5-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]hydrazine
CID 116884195
6-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrimidine-2-thione
CID 116900637
[2-methyl-5-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrrol-3-yl]methanamine
CID 116828215
5-(2-methoxy-4,6-dimethylphenyl)-1H-imidazole-2-carboxylic acid
CID 116878539
5-(2,4-dimethoxy-3-methylphenyl)-1H-imidazole-2-carboxylic acid
CID 116878527
5-(6-methylnaphthalen-2-yl)-1H-imidazole-2-carboxylic acid
CID 116878561
5-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)-1,2-oxazole-3-carboxylic acid
CID 117485399
5-(1-methylindol-3-yl)-1H-imidazole-2-carboxylic acid
CID 116884476
3-(6-hydroxy-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid
CID 136997983
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
1-methyl-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxylic acid
CID 82488960
5-(2,3-dihydro-1H-inden-5-yl)-1H-imidazole-2-carboxylic acid
CID 82081323

Frequently Asked Questions

What is the IUPAC name of 5-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazole-2-carboxylic acid?
The IUPAC name of 5-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazole-2-carboxylic acid (CID 116878557) is 5-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazole-2-carboxylic acid.
What is the SMILES notation for 5-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazole-2-carboxylic acid?
The canonical SMILES for 5-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazole-2-carboxylic acid is Cc1cc2c(cc1-c1cnc(C(=O)O)[nH]1)OCO2.
What is the InChIKey of 5-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazole-2-carboxylic acid?
The InChIKey is KXYFVZCNJHBNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-6-2-9-10(18-5-17-9)3-7(6)8-4-13-11(14-8)12(15)16/h2-4H,5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazole-2-carboxylic acid?
5-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazole-2-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 5-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazole-2-carboxylic acid is sourced from PubChem (CID 116878557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).