[2-(3-formylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid

C8H12NO7P2+ — CID 11529476

IUPAC[2-(3-formylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid
SMILESO=Cc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C8H11NO7P2/c10-6-7-2-1-3-9(4-7)5-8(17(11,12)13)18(14,15)16/h1-4,6,8H,5H2,(H3-,11,12,13,14,15,16)/p+1
InChIKeyVGZMKSWPMRLBHY-UHFFFAOYSA-O
MW296.13 g/mol
LogP-0.53
Rot. Bonds5

About [2-(3-formylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid

[2-(3-formylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid (PubChem CID 11529476) has the molecular formula C8H12NO7P2+ and a molecular weight of 296.13 g/mol. Its IUPAC name is [2-(3-formylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(3-formylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid
PubChem CID11529476
Molecular FormulaC8H12NO7P2+
Molecular Weight296.13 g/mol
Exact Mass296.01
IUPAC Name[2-(3-formylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid
SMILESO=Cc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C8H11NO7P2/c10-6-7-2-1-3-9(4-7)5-8(17(11,12)13)18(14,15)16/h1-4,6,8H,5H2,(H3-,11,12,13,14,15,16)/p+1
InChIKeyVGZMKSWPMRLBHY-UHFFFAOYSA-O
XLogP-0.53
TPSA136.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-formylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-(3-formylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid (CID 11529476) is [2-(3-formylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-(3-formylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-(3-formylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid is O=Cc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1.
What is the InChIKey of [2-(3-formylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid?
The InChIKey is VGZMKSWPMRLBHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11NO7P2/c10-6-7-2-1-3-9(4-7)5-8(17(11,12)13)18(14,15)16/h1-4,6,8H,5H2,(H3-,11,12,13,14,15,16)/p+1.
What are the key properties of [2-(3-formylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid?
[2-(3-formylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid has a molecular weight of 296.13 g/mol, XLogP of -0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-formylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 11529476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).