[2-(3,6-dihydro-2H-pyridin-1-yl)-1-phosphonoethyl]phosphonic acid

C7H15NO6P2 — CID 15390279

IUPAC[2-(3,6-dihydro-2H-pyridin-1-yl)-1-phosphonoethyl]phosphonic acid
SMILESO=P(O)(O)C(CN1CC=CCC1)P(=O)(O)O
InChIInChI=1S/C7H15NO6P2/c9-15(10,11)7(16(12,13)14)6-8-4-2-1-3-5-8/h1-2,7H,3-6H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyRODXFVPJCXSOHM-UHFFFAOYSA-N
MW271.15 g/mol
LogP-0.07
Rot. Bonds4

About [2-(3,6-dihydro-2H-pyridin-1-yl)-1-phosphonoethyl]phosphonic acid

[2-(3,6-dihydro-2H-pyridin-1-yl)-1-phosphonoethyl]phosphonic acid (PubChem CID 15390279) has the molecular formula C7H15NO6P2 and a molecular weight of 271.15 g/mol. Its IUPAC name is [2-(3,6-dihydro-2H-pyridin-1-yl)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(3,6-dihydro-2H-pyridin-1-yl)-1-phosphonoethyl]phosphonic acid
PubChem CID15390279
Molecular FormulaC7H15NO6P2
Molecular Weight271.15 g/mol
Exact Mass271.04
IUPAC Name[2-(3,6-dihydro-2H-pyridin-1-yl)-1-phosphonoethyl]phosphonic acid
SMILESO=P(O)(O)C(CN1CC=CCC1)P(=O)(O)O
InChIInChI=1S/C7H15NO6P2/c9-15(10,11)7(16(12,13)14)6-8-4-2-1-3-5-8/h1-2,7H,3-6H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyRODXFVPJCXSOHM-UHFFFAOYSA-N
XLogP-0.07
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3,6-dihydro-2H-pyridin-1-yl)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-(3,6-dihydro-2H-pyridin-1-yl)-1-phosphonoethyl]phosphonic acid (CID 15390279) is [2-(3,6-dihydro-2H-pyridin-1-yl)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-(3,6-dihydro-2H-pyridin-1-yl)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-(3,6-dihydro-2H-pyridin-1-yl)-1-phosphonoethyl]phosphonic acid is O=P(O)(O)C(CN1CC=CCC1)P(=O)(O)O.
What is the InChIKey of [2-(3,6-dihydro-2H-pyridin-1-yl)-1-phosphonoethyl]phosphonic acid?
The InChIKey is RODXFVPJCXSOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO6P2/c9-15(10,11)7(16(12,13)14)6-8-4-2-1-3-5-8/h1-2,7H,3-6H2,(H2,9,10,11)(H2,12,13,14).
What are the key properties of [2-(3,6-dihydro-2H-pyridin-1-yl)-1-phosphonoethyl]phosphonic acid?
[2-(3,6-dihydro-2H-pyridin-1-yl)-1-phosphonoethyl]phosphonic acid has a molecular weight of 271.15 g/mol, XLogP of -0.07, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,6-dihydro-2H-pyridin-1-yl)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 15390279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).