5-methyl-1H-benzimidazole-2,4-dicarboxylic acid

C10H8N2O4 — CID 19759653

IUPAC5-methyl-1H-benzimidazole-2,4-dicarboxylic acid
SMILESCc1ccc2[nH]c(C(=O)O)nc2c1C(=O)O
InChIInChI=1S/C10H8N2O4/c1-4-2-3-5-7(6(4)9(13)14)12-8(11-5)10(15)16/h2-3H,1H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyNDQLVQXKBRHQMT-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.27
Rot. Bonds2

About 5-methyl-1H-benzimidazole-2,4-dicarboxylic acid

5-methyl-1H-benzimidazole-2,4-dicarboxylic acid (PubChem CID 19759653) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 5-methyl-1H-benzimidazole-2,4-dicarboxylic acid.

Molecular Properties

Compound Name5-methyl-1H-benzimidazole-2,4-dicarboxylic acid
PubChem CID19759653
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name5-methyl-1H-benzimidazole-2,4-dicarboxylic acid
SMILESCc1ccc2[nH]c(C(=O)O)nc2c1C(=O)O
InChIInChI=1S/C10H8N2O4/c1-4-2-3-5-7(6(4)9(13)14)12-8(11-5)10(15)16/h2-3H,1H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyNDQLVQXKBRHQMT-UHFFFAOYSA-N
XLogP1.27
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1H-1,3-benzodiazole-5-carboxylic acid
CID 1132609
2-(1H-1,3-benzodiazol-2-yl)benzoic acid
CID 318130
2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid
CID 646135
2-(4-fluorophenyl)-1H-1,3-benzodiazole-6-carboxylic acid
CID 17010630
US11028054, Example 52
CID 135313448
US11028054, Example 111
CID 135313634
US11028054, Example 46
CID 146525317
US11028054, Example 25
CID 146525397
2-(trifluoromethyl)-1H-1,3-benzodiazole-7-carboxylic acid
CID 654080
2-(hydroxymethyl)-1H-benzimidazole-5-carboxylic acid
CID 768518
1H-benzimidazole-4-carboxylic acid
CID 2771758
2-[(E)-2-(1H-Benzoimidazol-2-yl)-2-cyano-vinyl]-benzoic acid
CID 5711478

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1H-benzimidazole-2,4-dicarboxylic acid?
The IUPAC name of 5-methyl-1H-benzimidazole-2,4-dicarboxylic acid (CID 19759653) is 5-methyl-1H-benzimidazole-2,4-dicarboxylic acid.
What is the SMILES notation for 5-methyl-1H-benzimidazole-2,4-dicarboxylic acid?
The canonical SMILES for 5-methyl-1H-benzimidazole-2,4-dicarboxylic acid is Cc1ccc2[nH]c(C(=O)O)nc2c1C(=O)O.
What is the InChIKey of 5-methyl-1H-benzimidazole-2,4-dicarboxylic acid?
The InChIKey is NDQLVQXKBRHQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c1-4-2-3-5-7(6(4)9(13)14)12-8(11-5)10(15)16/h2-3H,1H3,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 5-methyl-1H-benzimidazole-2,4-dicarboxylic acid?
5-methyl-1H-benzimidazole-2,4-dicarboxylic acid has a molecular weight of 220.18 g/mol, XLogP of 1.27, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1H-benzimidazole-2,4-dicarboxylic acid is sourced from PubChem (CID 19759653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).