1H-benzimidazole-5,6-dicarboxylic acid

C9H6N2O4 — CID 7023591

IUPAC1H-benzimidazole-5,6-dicarboxylic acid
SMILESO=C(O)c1cc2nc[nH]c2cc1C(=O)O
InChIInChI=1S/C9H6N2O4/c12-8(13)4-1-6-7(11-3-10-6)2-5(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyPIPQOFRJDBZPFR-UHFFFAOYSA-N
MW206.16 g/mol
LogP0.96
Rot. Bonds2

About 1H-benzimidazole-5,6-dicarboxylic acid

1H-benzimidazole-5,6-dicarboxylic acid (PubChem CID 7023591) has the molecular formula C9H6N2O4 and a molecular weight of 206.16 g/mol. Its IUPAC name is 1H-benzimidazole-5,6-dicarboxylic acid.

Molecular Properties

Compound Name1H-benzimidazole-5,6-dicarboxylic acid
PubChem CID7023591
Molecular FormulaC9H6N2O4
Molecular Weight206.16 g/mol
Exact Mass206.03
IUPAC Name1H-benzimidazole-5,6-dicarboxylic acid
SMILESO=C(O)c1cc2nc[nH]c2cc1C(=O)O
InChIInChI=1S/C9H6N2O4/c12-8(13)4-1-6-7(11-3-10-6)2-5(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyPIPQOFRJDBZPFR-UHFFFAOYSA-N
XLogP0.96
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole-5,6-dicarboxylic acid?
The IUPAC name of 1H-benzimidazole-5,6-dicarboxylic acid (CID 7023591) is 1H-benzimidazole-5,6-dicarboxylic acid.
What is the SMILES notation for 1H-benzimidazole-5,6-dicarboxylic acid?
The canonical SMILES for 1H-benzimidazole-5,6-dicarboxylic acid is O=C(O)c1cc2nc[nH]c2cc1C(=O)O.
What is the InChIKey of 1H-benzimidazole-5,6-dicarboxylic acid?
The InChIKey is PIPQOFRJDBZPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O4/c12-8(13)4-1-6-7(11-3-10-6)2-5(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 1H-benzimidazole-5,6-dicarboxylic acid?
1H-benzimidazole-5,6-dicarboxylic acid has a molecular weight of 206.16 g/mol, XLogP of 0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole-5,6-dicarboxylic acid is sourced from PubChem (CID 7023591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).