[cyano(diethoxyphosphoryl)methyl]phosphonic acid

C6H13NO6P2 — CID 87504959

IUPAC[cyano(diethoxyphosphoryl)methyl]phosphonic acid
SMILESCCOP(=O)(OCC)C(C#N)P(=O)(O)O
InChIInChI=1S/C6H13NO6P2/c1-3-12-15(11,13-4-2)6(5-7)14(8,9)10/h6H,3-4H2,1-2H3,(H2,8,9,10)
InChIKeyWHEJGQNLCHWKKB-UHFFFAOYSA-N
MW257.12 g/mol
LogP1.28
Rot. Bonds6

About [cyano(diethoxyphosphoryl)methyl]phosphonic acid

[cyano(diethoxyphosphoryl)methyl]phosphonic acid (PubChem CID 87504959) has the molecular formula C6H13NO6P2 and a molecular weight of 257.12 g/mol. Its IUPAC name is [cyano(diethoxyphosphoryl)methyl]phosphonic acid.

Molecular Properties

Compound Name[cyano(diethoxyphosphoryl)methyl]phosphonic acid
PubChem CID87504959
Molecular FormulaC6H13NO6P2
Molecular Weight257.12 g/mol
Exact Mass257.02
IUPAC Name[cyano(diethoxyphosphoryl)methyl]phosphonic acid
SMILESCCOP(=O)(OCC)C(C#N)P(=O)(O)O
InChIInChI=1S/C6H13NO6P2/c1-3-12-15(11,13-4-2)6(5-7)14(8,9)10/h6H,3-4H2,1-2H3,(H2,8,9,10)
InChIKeyWHEJGQNLCHWKKB-UHFFFAOYSA-N
XLogP1.28
TPSA116.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphoryl-3-methylbutanenitrile
CID 11031342
2-diethoxyphosphorylbutanenitrile
CID 13179404
N-[cyano(diethoxyphosphoryl)methyl]formamide
CID 15470141
2-diethoxyphosphoryl-2-(dimethylamino)acetonitrile
CID 12845692
3,3-bis(diethoxyphosphoryl)propanenitrile
CID 15162590
[cyano(ethoxy)methyl]-ethoxyphosphinic acid
CID 150135175
2-cyclopropyl-2-diethoxyphosphorylacetonitrile
CID 90197337
diethyl hydrogen phosphate;scandium
CID 54607585
3-diethoxyphosphorylpentanenitrile
CID 54443220
3-diethoxyphosphorylbut-1-ene
CID 13357671
3,3-bis(diethoxyphosphoryl)propanoic acid
CID 19689030
diethyl hydrogen phosphate;formonitrile
CID 87389342

Frequently Asked Questions

What is the IUPAC name of [cyano(diethoxyphosphoryl)methyl]phosphonic acid?
The IUPAC name of [cyano(diethoxyphosphoryl)methyl]phosphonic acid (CID 87504959) is [cyano(diethoxyphosphoryl)methyl]phosphonic acid.
What is the SMILES notation for [cyano(diethoxyphosphoryl)methyl]phosphonic acid?
The canonical SMILES for [cyano(diethoxyphosphoryl)methyl]phosphonic acid is CCOP(=O)(OCC)C(C#N)P(=O)(O)O.
What is the InChIKey of [cyano(diethoxyphosphoryl)methyl]phosphonic acid?
The InChIKey is WHEJGQNLCHWKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO6P2/c1-3-12-15(11,13-4-2)6(5-7)14(8,9)10/h6H,3-4H2,1-2H3,(H2,8,9,10).
What are the key properties of [cyano(diethoxyphosphoryl)methyl]phosphonic acid?
[cyano(diethoxyphosphoryl)methyl]phosphonic acid has a molecular weight of 257.12 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano(diethoxyphosphoryl)methyl]phosphonic acid is sourced from PubChem (CID 87504959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).