(1-phosphono-2-pyridin-3-ylethyl)phosphonic acid

C7H11NO6P2 — CID 10468166

IUPAC(1-phosphono-2-pyridin-3-ylethyl)phosphonic acid
SMILESO=P(O)(O)C(Cc1cccnc1)P(=O)(O)O
InChIInChI=1S/C7H11NO6P2/c9-15(10,11)7(16(12,13)14)4-6-2-1-3-8-5-6/h1-3,5,7H,4H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyKZMOFWIRXNQJET-UHFFFAOYSA-N
MW267.11 g/mol
LogP0.31
Rot. Bonds4

About (1-phosphono-2-pyridin-3-ylethyl)phosphonic acid

(1-phosphono-2-pyridin-3-ylethyl)phosphonic acid (PubChem CID 10468166) has the molecular formula C7H11NO6P2 and a molecular weight of 267.11 g/mol. Its IUPAC name is (1-phosphono-2-pyridin-3-ylethyl)phosphonic acid.

Molecular Properties

Compound Name(1-phosphono-2-pyridin-3-ylethyl)phosphonic acid
PubChem CID10468166
Molecular FormulaC7H11NO6P2
Molecular Weight267.11 g/mol
Exact Mass267.01
IUPAC Name(1-phosphono-2-pyridin-3-ylethyl)phosphonic acid
SMILESO=P(O)(O)C(Cc1cccnc1)P(=O)(O)O
InChIInChI=1S/C7H11NO6P2/c9-15(10,11)7(16(12,13)14)4-6-2-1-3-8-5-6/h1-3,5,7H,4H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyKZMOFWIRXNQJET-UHFFFAOYSA-N
XLogP0.31
TPSA127.95 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.11
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-phosphono-2-pyridin-3-ylethyl)phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-phosphono-2-pyridin-3-ylethyl)phosphonic acid?
The IUPAC name of (1-phosphono-2-pyridin-3-ylethyl)phosphonic acid (CID 10468166) is (1-phosphono-2-pyridin-3-ylethyl)phosphonic acid.
What is the SMILES notation for (1-phosphono-2-pyridin-3-ylethyl)phosphonic acid?
The canonical SMILES for (1-phosphono-2-pyridin-3-ylethyl)phosphonic acid is O=P(O)(O)C(Cc1cccnc1)P(=O)(O)O.
What is the InChIKey of (1-phosphono-2-pyridin-3-ylethyl)phosphonic acid?
The InChIKey is KZMOFWIRXNQJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO6P2/c9-15(10,11)7(16(12,13)14)4-6-2-1-3-8-5-6/h1-3,5,7H,4H2,(H2,9,10,11)(H2,12,13,14).
What are the key properties of (1-phosphono-2-pyridin-3-ylethyl)phosphonic acid?
(1-phosphono-2-pyridin-3-ylethyl)phosphonic acid has a molecular weight of 267.11 g/mol, XLogP of 0.31, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phosphono-2-pyridin-3-ylethyl)phosphonic acid is sourced from PubChem (CID 10468166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).