4-(2-phosphonoethyl)-1H-benzimidazole-2-carboxylic acid

C10H11N2O5P — CID 19759647

IUPAC4-(2-phosphonoethyl)-1H-benzimidazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(CCP(=O)(O)O)cccc2[nH]1
InChIInChI=1S/C10H11N2O5P/c13-10(14)9-11-7-3-1-2-6(8(7)12-9)4-5-18(15,16)17/h1-3H,4-5H2,(H,11,12)(H,13,14)(H2,15,16,17)
InChIKeyNIJATXPPTRAHEI-UHFFFAOYSA-N
MW270.18 g/mol
LogP0.98
Rot. Bonds4

About 4-(2-phosphonoethyl)-1H-benzimidazole-2-carboxylic acid

4-(2-phosphonoethyl)-1H-benzimidazole-2-carboxylic acid (PubChem CID 19759647) has the molecular formula C10H11N2O5P and a molecular weight of 270.18 g/mol. Its IUPAC name is 4-(2-phosphonoethyl)-1H-benzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-phosphonoethyl)-1H-benzimidazole-2-carboxylic acid
PubChem CID19759647
Molecular FormulaC10H11N2O5P
Molecular Weight270.18 g/mol
Exact Mass270.04
IUPAC Name4-(2-phosphonoethyl)-1H-benzimidazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(CCP(=O)(O)O)cccc2[nH]1
InChIInChI=1S/C10H11N2O5P/c13-10(14)9-11-7-3-1-2-6(8(7)12-9)4-5-18(15,16)17/h1-3H,4-5H2,(H,11,12)(H,13,14)(H2,15,16,17)
InChIKeyNIJATXPPTRAHEI-UHFFFAOYSA-N
XLogP0.98
TPSA123.51 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.18
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phosphonoethyl)-1H-benzimidazole-2-carboxylic acid?
The IUPAC name of 4-(2-phosphonoethyl)-1H-benzimidazole-2-carboxylic acid (CID 19759647) is 4-(2-phosphonoethyl)-1H-benzimidazole-2-carboxylic acid.
What is the SMILES notation for 4-(2-phosphonoethyl)-1H-benzimidazole-2-carboxylic acid?
The canonical SMILES for 4-(2-phosphonoethyl)-1H-benzimidazole-2-carboxylic acid is O=C(O)c1nc2c(CCP(=O)(O)O)cccc2[nH]1.
What is the InChIKey of 4-(2-phosphonoethyl)-1H-benzimidazole-2-carboxylic acid?
The InChIKey is NIJATXPPTRAHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N2O5P/c13-10(14)9-11-7-3-1-2-6(8(7)12-9)4-5-18(15,16)17/h1-3H,4-5H2,(H,11,12)(H,13,14)(H2,15,16,17).
What are the key properties of 4-(2-phosphonoethyl)-1H-benzimidazole-2-carboxylic acid?
4-(2-phosphonoethyl)-1H-benzimidazole-2-carboxylic acid has a molecular weight of 270.18 g/mol, XLogP of 0.98, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phosphonoethyl)-1H-benzimidazole-2-carboxylic acid is sourced from PubChem (CID 19759647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).