2-(3-carboxy-2,5-dihydroxyphenyl)-3H-benzimidazole-5-carboxylic acid

C15H10N2O6 — CID 156760820

IUPAC2-(3-carboxy-2,5-dihydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cc(O)cc(C(=O)O)c3O)[nH]c2c1
InChIInChI=1S/C15H10N2O6/c18-7-4-8(12(19)9(5-7)15(22)23)13-16-10-2-1-6(14(20)21)3-11(10)17-13/h1-5,18-19H,(H,16,17)(H,20,21)(H,22,23)
InChIKeyGDEGPBRUHDLNFE-UHFFFAOYSA-N
MW314.25 g/mol
LogP2.04
Rot. Bonds3

About 2-(3-carboxy-2,5-dihydroxyphenyl)-3H-benzimidazole-5-carboxylic acid

2-(3-carboxy-2,5-dihydroxyphenyl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 156760820) has the molecular formula C15H10N2O6 and a molecular weight of 314.25 g/mol. Its IUPAC name is 2-(3-carboxy-2,5-dihydroxyphenyl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-carboxy-2,5-dihydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
PubChem CID156760820
Molecular FormulaC15H10N2O6
Molecular Weight314.25 g/mol
Exact Mass314.05
IUPAC Name2-(3-carboxy-2,5-dihydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cc(O)cc(C(=O)O)c3O)[nH]c2c1
InChIInChI=1S/C15H10N2O6/c18-7-4-8(12(19)9(5-7)15(22)23)13-16-10-2-1-6(14(20)21)3-11(10)17-13/h1-5,18-19H,(H,16,17)(H,20,21)(H,22,23)
InChIKeyGDEGPBRUHDLNFE-UHFFFAOYSA-N
XLogP2.04
TPSA143.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 52.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 162148176
2-(1H-benzimidazol-2-yl)terephthalic acid
CID 6395633
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
2-(2,3-dichlorophenyl)-3H-benzimidazole-5-carboxylic acid
CID 43349288
2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 2728750
2-(2-fluoro-5-methylphenyl)-3H-benzimidazole-5-carboxylic acid
CID 46990564
2-(2-methylsulfanylphenyl)-3H-benzimidazole-5-carboxylic acid
CID 79217746
2-[2-(1H-imidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 11738240
2-(2,5-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370448
2-pyridin-4-yl-3H-benzimidazole-5-carboxylic acid
CID 2771800
2-[(9R)-9-carbamoyl-9H-fluoren-4-yl]-3H-benzimidazole-5-carboxylic acid
CID 67359577
2-(2,3-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370419

Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxy-2,5-dihydroxyphenyl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(3-carboxy-2,5-dihydroxyphenyl)-3H-benzimidazole-5-carboxylic acid (CID 156760820) is 2-(3-carboxy-2,5-dihydroxyphenyl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-carboxy-2,5-dihydroxyphenyl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(3-carboxy-2,5-dihydroxyphenyl)-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3cc(O)cc(C(=O)O)c3O)[nH]c2c1.
What is the InChIKey of 2-(3-carboxy-2,5-dihydroxyphenyl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is GDEGPBRUHDLNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O6/c18-7-4-8(12(19)9(5-7)15(22)23)13-16-10-2-1-6(14(20)21)3-11(10)17-13/h1-5,18-19H,(H,16,17)(H,20,21)(H,22,23).
What are the key properties of 2-(3-carboxy-2,5-dihydroxyphenyl)-3H-benzimidazole-5-carboxylic acid?
2-(3-carboxy-2,5-dihydroxyphenyl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 314.25 g/mol, XLogP of 2.04, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxy-2,5-dihydroxyphenyl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 156760820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).