1-(benzimidazol-1-yl)propylphosphonic acid

C10H13N2O3P — CID 173432124

IUPAC1-(benzimidazol-1-yl)propylphosphonic acid
SMILESCCC(n1cnc2ccccc21)P(=O)(O)O
InChIInChI=1S/C10H13N2O3P/c1-2-10(16(13,14)15)12-7-11-8-5-3-4-6-9(8)12/h3-7,10H,2H2,1H3,(H2,13,14,15)
InChIKeyWDOZZINKLHQVKG-UHFFFAOYSA-N
MW240.20 g/mol
LogP2.12
Rot. Bonds3

About 1-(benzimidazol-1-yl)propylphosphonic acid

1-(benzimidazol-1-yl)propylphosphonic acid (PubChem CID 173432124) has the molecular formula C10H13N2O3P and a molecular weight of 240.20 g/mol. Its IUPAC name is 1-(benzimidazol-1-yl)propylphosphonic acid.

Molecular Properties

Compound Name1-(benzimidazol-1-yl)propylphosphonic acid
PubChem CID173432124
Molecular FormulaC10H13N2O3P
Molecular Weight240.20 g/mol
Exact Mass240.07
IUPAC Name1-(benzimidazol-1-yl)propylphosphonic acid
SMILESCCC(n1cnc2ccccc21)P(=O)(O)O
InChIInChI=1S/C10H13N2O3P/c1-2-10(16(13,14)15)12-7-11-8-5-3-4-6-9(8)12/h3-7,10H,2H2,1H3,(H2,13,14,15)
InChIKeyWDOZZINKLHQVKG-UHFFFAOYSA-N
XLogP2.12
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 52.12
H-Bond Donors ≤ 52
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 1-(benzimidazol-1-yl)propylphosphonic acid?
The IUPAC name of 1-(benzimidazol-1-yl)propylphosphonic acid (CID 173432124) is 1-(benzimidazol-1-yl)propylphosphonic acid.
What is the SMILES notation for 1-(benzimidazol-1-yl)propylphosphonic acid?
The canonical SMILES for 1-(benzimidazol-1-yl)propylphosphonic acid is CCC(n1cnc2ccccc21)P(=O)(O)O.
What is the InChIKey of 1-(benzimidazol-1-yl)propylphosphonic acid?
The InChIKey is WDOZZINKLHQVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N2O3P/c1-2-10(16(13,14)15)12-7-11-8-5-3-4-6-9(8)12/h3-7,10H,2H2,1H3,(H2,13,14,15).
What are the key properties of 1-(benzimidazol-1-yl)propylphosphonic acid?
1-(benzimidazol-1-yl)propylphosphonic acid has a molecular weight of 240.20 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzimidazol-1-yl)propylphosphonic acid is sourced from PubChem (CID 173432124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).