pyridin-2-ylmethylphosphonic acid

C6H8NO3P — CID 12730177

IUPACpyridin-2-ylmethylphosphonic acid
SMILESO=P(O)(O)Cc1ccccn1
InChIInChI=1S/C6H8NO3P/c8-11(9,10)5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)
InChIKeyWVWCWWLEFNGDBC-UHFFFAOYSA-N
MW173.11 g/mol
LogP0.76
Rot. Bonds2

About pyridin-2-ylmethylphosphonic acid

pyridin-2-ylmethylphosphonic acid (PubChem CID 12730177) has the molecular formula C6H8NO3P and a molecular weight of 173.11 g/mol. Its IUPAC name is pyridin-2-ylmethylphosphonic acid.

Molecular Properties

Compound Namepyridin-2-ylmethylphosphonic acid
PubChem CID12730177
Molecular FormulaC6H8NO3P
Molecular Weight173.11 g/mol
Exact Mass173.02
IUPAC Namepyridin-2-ylmethylphosphonic acid
SMILESO=P(O)(O)Cc1ccccn1
InChIInChI=1S/C6H8NO3P/c8-11(9,10)5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)
InChIKeyWVWCWWLEFNGDBC-UHFFFAOYSA-N
XLogP0.76
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.11
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethylphosphonic acid?
The IUPAC name of pyridin-2-ylmethylphosphonic acid (CID 12730177) is pyridin-2-ylmethylphosphonic acid.
What is the SMILES notation for pyridin-2-ylmethylphosphonic acid?
The canonical SMILES for pyridin-2-ylmethylphosphonic acid is O=P(O)(O)Cc1ccccn1.
What is the InChIKey of pyridin-2-ylmethylphosphonic acid?
The InChIKey is WVWCWWLEFNGDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8NO3P/c8-11(9,10)5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10).
What are the key properties of pyridin-2-ylmethylphosphonic acid?
pyridin-2-ylmethylphosphonic acid has a molecular weight of 173.11 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethylphosphonic acid is sourced from PubChem (CID 12730177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).