4-phosphono-1H-benzimidazole-2-carboxylic acid

C8H7N2O5P — CID 19759680

IUPAC4-phosphono-1H-benzimidazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(P(=O)(O)O)cccc2[nH]1
InChIInChI=1S/C8H7N2O5P/c11-8(12)7-9-4-2-1-3-5(6(4)10-7)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H2,13,14,15)
InChIKeyQCWKVGQDGVQENS-UHFFFAOYSA-N
MW242.13 g/mol
LogP0.06
Rot. Bonds2

About 4-phosphono-1H-benzimidazole-2-carboxylic acid

4-phosphono-1H-benzimidazole-2-carboxylic acid (PubChem CID 19759680) has the molecular formula C8H7N2O5P and a molecular weight of 242.13 g/mol. Its IUPAC name is 4-phosphono-1H-benzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name4-phosphono-1H-benzimidazole-2-carboxylic acid
PubChem CID19759680
Molecular FormulaC8H7N2O5P
Molecular Weight242.13 g/mol
Exact Mass242.01
IUPAC Name4-phosphono-1H-benzimidazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(P(=O)(O)O)cccc2[nH]1
InChIInChI=1S/C8H7N2O5P/c11-8(12)7-9-4-2-1-3-5(6(4)10-7)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H2,13,14,15)
InChIKeyQCWKVGQDGVQENS-UHFFFAOYSA-N
XLogP0.06
TPSA123.51 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.13
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phosphonoethyl)-1H-benzimidazole-2-carboxylic acid
CID 19759647
4-fluoro-1H-benzimidazole-2-carboxylic acid
CID 2723751
4-formyl-1H-benzimidazole-2-carboxylic acid
CID 131169172
4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid
CID 18354914
4,5-diiodo-1H-benzimidazole-2-carboxylic acid
CID 130895280
1H-benzimidazole-2-carboxylic acid;cadmium
CID 174957595
(2-carbamoyl-1H-benzimidazol-4-yl)boronic acid
CID 140900900
5-methyl-1H-benzimidazole-2,4-dicarboxylic acid
CID 19759653
4-chloro-5-fluoro-1H-benzimidazole-2-carboxylic acid
CID 177022077
5-bromo-4-fluoro-1H-benzimidazole-2-carboxylic acid
CID 118391328
4-bromo-N-methyl-1H-benzimidazole-2-carboxamide
CID 176661682
4-chloro-1H-benzimidazole-2-carboxamide
CID 175457980

Frequently Asked Questions

What is the IUPAC name of 4-phosphono-1H-benzimidazole-2-carboxylic acid?
The IUPAC name of 4-phosphono-1H-benzimidazole-2-carboxylic acid (CID 19759680) is 4-phosphono-1H-benzimidazole-2-carboxylic acid.
What is the SMILES notation for 4-phosphono-1H-benzimidazole-2-carboxylic acid?
The canonical SMILES for 4-phosphono-1H-benzimidazole-2-carboxylic acid is O=C(O)c1nc2c(P(=O)(O)O)cccc2[nH]1.
What is the InChIKey of 4-phosphono-1H-benzimidazole-2-carboxylic acid?
The InChIKey is QCWKVGQDGVQENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N2O5P/c11-8(12)7-9-4-2-1-3-5(6(4)10-7)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H2,13,14,15).
What are the key properties of 4-phosphono-1H-benzimidazole-2-carboxylic acid?
4-phosphono-1H-benzimidazole-2-carboxylic acid has a molecular weight of 242.13 g/mol, XLogP of 0.06, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phosphono-1H-benzimidazole-2-carboxylic acid is sourced from PubChem (CID 19759680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).