2-phosphono-3-pyridin-3-ylpropanoic acid

C8H10NO5P — CID 19084771

IUPAC2-phosphono-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)C(Cc1cccnc1)P(=O)(O)O
InChIInChI=1S/C8H10NO5P/c10-8(11)7(15(12,13)14)4-6-2-1-3-9-5-6/h1-3,5,7H,4H2,(H,10,11)(H2,12,13,14)
InChIKeyOKYPCMVDMTZBEX-UHFFFAOYSA-N
MW231.14 g/mol
LogP0.25
Rot. Bonds4

About 2-phosphono-3-pyridin-3-ylpropanoic acid

2-phosphono-3-pyridin-3-ylpropanoic acid (PubChem CID 19084771) has the molecular formula C8H10NO5P and a molecular weight of 231.14 g/mol. Its IUPAC name is 2-phosphono-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name2-phosphono-3-pyridin-3-ylpropanoic acid
PubChem CID19084771
Molecular FormulaC8H10NO5P
Molecular Weight231.14 g/mol
Exact Mass231.03
IUPAC Name2-phosphono-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)C(Cc1cccnc1)P(=O)(O)O
InChIInChI=1S/C8H10NO5P/c10-8(11)7(15(12,13)14)4-6-2-1-3-9-5-6/h1-3,5,7H,4H2,(H,10,11)(H2,12,13,14)
InChIKeyOKYPCMVDMTZBEX-UHFFFAOYSA-N
XLogP0.25
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.14
LogP ≤ 50.25
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 2-phosphono-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 2-phosphono-3-pyridin-3-ylpropanoic acid (CID 19084771) is 2-phosphono-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 2-phosphono-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 2-phosphono-3-pyridin-3-ylpropanoic acid is O=C(O)C(Cc1cccnc1)P(=O)(O)O.
What is the InChIKey of 2-phosphono-3-pyridin-3-ylpropanoic acid?
The InChIKey is OKYPCMVDMTZBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10NO5P/c10-8(11)7(15(12,13)14)4-6-2-1-3-9-5-6/h1-3,5,7H,4H2,(H,10,11)(H2,12,13,14).
What are the key properties of 2-phosphono-3-pyridin-3-ylpropanoic acid?
2-phosphono-3-pyridin-3-ylpropanoic acid has a molecular weight of 231.14 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphono-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 19084771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).