(2-carboxyoxy-4-pyridinyl)methylphosphonic acid

C7H8NO6P — CID 70130497

IUPAC(2-carboxyoxy-4-pyridinyl)methylphosphonic acid
SMILESO=C(O)Oc1cc(CP(=O)(O)O)ccn1
InChIInChI=1S/C7H8NO6P/c9-7(10)14-6-3-5(1-2-8-6)4-15(11,12)13/h1-3H,4H2,(H,9,10)(H2,11,12,13)
InChIKeyDABMXLVENAWJGY-UHFFFAOYSA-N
MW233.12 g/mol
LogP0.82
Rot. Bonds3

About (2-carboxyoxy-4-pyridinyl)methylphosphonic acid

(2-carboxyoxy-4-pyridinyl)methylphosphonic acid (PubChem CID 70130497) has the molecular formula C7H8NO6P and a molecular weight of 233.12 g/mol. Its IUPAC name is (2-carboxyoxy-4-pyridinyl)methylphosphonic acid.

Molecular Properties

Compound Name(2-carboxyoxy-4-pyridinyl)methylphosphonic acid
PubChem CID70130497
Molecular FormulaC7H8NO6P
Molecular Weight233.12 g/mol
Exact Mass233.01
IUPAC Name(2-carboxyoxy-4-pyridinyl)methylphosphonic acid
SMILESO=C(O)Oc1cc(CP(=O)(O)O)ccn1
InChIInChI=1S/C7H8NO6P/c9-7(10)14-6-3-5(1-2-8-6)4-15(11,12)13/h1-3H,4H2,(H,9,10)(H2,11,12,13)
InChIKeyDABMXLVENAWJGY-UHFFFAOYSA-N
XLogP0.82
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.12
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-carboxyoxy-4-pyridinyl)methylphosphonic acid?
The IUPAC name of (2-carboxyoxy-4-pyridinyl)methylphosphonic acid (CID 70130497) is (2-carboxyoxy-4-pyridinyl)methylphosphonic acid.
What is the SMILES notation for (2-carboxyoxy-4-pyridinyl)methylphosphonic acid?
The canonical SMILES for (2-carboxyoxy-4-pyridinyl)methylphosphonic acid is O=C(O)Oc1cc(CP(=O)(O)O)ccn1.
What is the InChIKey of (2-carboxyoxy-4-pyridinyl)methylphosphonic acid?
The InChIKey is DABMXLVENAWJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8NO6P/c9-7(10)14-6-3-5(1-2-8-6)4-15(11,12)13/h1-3H,4H2,(H,9,10)(H2,11,12,13).
What are the key properties of (2-carboxyoxy-4-pyridinyl)methylphosphonic acid?
(2-carboxyoxy-4-pyridinyl)methylphosphonic acid has a molecular weight of 233.12 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxyoxy-4-pyridinyl)methylphosphonic acid is sourced from PubChem (CID 70130497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).