3-(phosphonomethyl)pyridine-2-carboxylic acid

C7H8NO5P — CID 1629

IUPAC3-(phosphonomethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1CP(=O)(O)O
InChIInChI=1S/C7H8NO5P/c9-7(10)6-5(2-1-3-8-6)4-14(11,12)13/h1-3H,4H2,(H,9,10)(H2,11,12,13)
InChIKeyROSWJUKEABEPFJ-UHFFFAOYSA-N
MW217.12 g/mol
LogP0.46
Rot. Bonds3

About 3-(phosphonomethyl)pyridine-2-carboxylic acid

3-(phosphonomethyl)pyridine-2-carboxylic acid (PubChem CID 1629) has the molecular formula C7H8NO5P and a molecular weight of 217.12 g/mol. Its IUPAC name is 3-(phosphonomethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(phosphonomethyl)pyridine-2-carboxylic acid
PubChem CID1629
Molecular FormulaC7H8NO5P
Molecular Weight217.12 g/mol
Exact Mass217.01
IUPAC Name3-(phosphonomethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1CP(=O)(O)O
InChIInChI=1S/C7H8NO5P/c9-7(10)6-5(2-1-3-8-6)4-14(11,12)13/h1-3H,4H2,(H,9,10)(H2,11,12,13)
InChIKeyROSWJUKEABEPFJ-UHFFFAOYSA-N
XLogP0.46
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.12
LogP ≤ 50.46
H-Bond Donors ≤ 53
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 3-(phosphonomethyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-(phosphonomethyl)pyridine-2-carboxylic acid (CID 1629) is 3-(phosphonomethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(phosphonomethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(phosphonomethyl)pyridine-2-carboxylic acid is O=C(O)c1ncccc1CP(=O)(O)O.
What is the InChIKey of 3-(phosphonomethyl)pyridine-2-carboxylic acid?
The InChIKey is ROSWJUKEABEPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8NO5P/c9-7(10)6-5(2-1-3-8-6)4-14(11,12)13/h1-3H,4H2,(H,9,10)(H2,11,12,13).
What are the key properties of 3-(phosphonomethyl)pyridine-2-carboxylic acid?
3-(phosphonomethyl)pyridine-2-carboxylic acid has a molecular weight of 217.12 g/mol, XLogP of 0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phosphonomethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 1629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).