4-[cyano-[(4-cyano-4-oxo-1,3,2,4λ5-dioxadiphosphetan-2-yl)oxy]phosphoryl]oxy-2-oxo-1,3,2λ5,4-dioxadiphosphetane-2-carbonitrile

C3N3O9P5 — CID 156775910

IUPAC4-[cyano-[(4-cyano-4-oxo-1,3,2,4λ5-dioxadiphosphetan-2-yl)oxy]phosphoryl]oxy-2-oxo-1,3,2λ5,4-dioxadiphosphetane-2-carbonitrile
SMILESN#CP1(=O)OP(OP(=O)(C#N)OP2OP(=O)(C#N)O2)O1
InChIInChI=1S/C3N3O9P5/c4-1-18(7)10-16(11-18)14-20(9,3-6)15-17-12-19(8,2-5)13-17
InChIKeyDMXNWERLRDELGH-UHFFFAOYSA-N
MW376.92 g/mol
LogP3.59
Rot. Bonds4

About 4-[cyano-[(4-cyano-4-oxo-1,3,2,4λ5-dioxadiphosphetan-2-yl)oxy]phosphoryl]oxy-2-oxo-1,3,2λ5,4-dioxadiphosphetane-2-carbonitrile

4-[cyano-[(4-cyano-4-oxo-1,3,2,4λ5-dioxadiphosphetan-2-yl)oxy]phosphoryl]oxy-2-oxo-1,3,2λ5,4-dioxadiphosphetane-2-carbonitrile (PubChem CID 156775910) has the molecular formula C3N3O9P5 and a molecular weight of 376.92 g/mol. Its IUPAC name is 4-[cyano-[(4-cyano-4-oxo-1,3,2,4λ5-dioxadiphosphetan-2-yl)oxy]phosphoryl]oxy-2-oxo-1,3,2λ5,4-dioxadiphosphetane-2-carbonitrile.

Molecular Properties

Compound Name4-[cyano-[(4-cyano-4-oxo-1,3,2,4λ5-dioxadiphosphetan-2-yl)oxy]phosphoryl]oxy-2-oxo-1,3,2λ5,4-dioxadiphosphetane-2-carbonitrile
PubChem CID156775910
Molecular FormulaC3N3O9P5
Molecular Weight376.92 g/mol
Exact Mass376.83
IUPAC Name4-[cyano-[(4-cyano-4-oxo-1,3,2,4λ5-dioxadiphosphetan-2-yl)oxy]phosphoryl]oxy-2-oxo-1,3,2λ5,4-dioxadiphosphetane-2-carbonitrile
SMILESN#CP1(=O)OP(OP(=O)(C#N)OP2OP(=O)(C#N)O2)O1
InChIInChI=1S/C3N3O9P5/c4-1-18(7)10-16(11-18)14-20(9,3-6)15-17-12-19(8,2-5)13-17
InChIKeyDMXNWERLRDELGH-UHFFFAOYSA-N
XLogP3.59
TPSA177.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.92
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[cyano-[(4-cyano-4-oxo-1,3,2,4λ5-dioxadiphosphetan-2-yl)oxy]phosphoryl]oxy-2-oxo-1,3,2λ5,4-dioxadiphosphetane-2-carbonitrile with MolForge

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Related Compounds

[cyanato(cyano)phosphoryl] cyanate
CID 151662498
CID 172800669
CID 172800669
diethoxyphosphorylformonitrile;methanediimine;hydrochloride
CID 155345866
cyanophosphonic acid;silane
CID 175522157
dilithium;phosphonatoformonitrile
CID 21219680
bis(phenylmethoxy)phosphorylformonitrile
CID 57241641
[ethyl(methyl)phosphoryl]formonitrile
CID 157348132
fluoro(silyloxy)phosphinic acid
CID 172698525
cyano(fluoro)phosphinic acid
CID 87098403
4-diethoxyphosphorylbenzonitrile
CID 3613497
potassium cyano(hydroxy)phosphinate
CID 23678116
2-diethylphosphoryloxyacetonitrile
CID 175001568

Frequently Asked Questions

What is the IUPAC name of 4-[cyano-[(4-cyano-4-oxo-1,3,2,4λ5-dioxadiphosphetan-2-yl)oxy]phosphoryl]oxy-2-oxo-1,3,2λ5,4-dioxadiphosphetane-2-carbonitrile?
The IUPAC name of 4-[cyano-[(4-cyano-4-oxo-1,3,2,4λ5-dioxadiphosphetan-2-yl)oxy]phosphoryl]oxy-2-oxo-1,3,2λ5,4-dioxadiphosphetane-2-carbonitrile (CID 156775910) is 4-[cyano-[(4-cyano-4-oxo-1,3,2,4λ5-dioxadiphosphetan-2-yl)oxy]phosphoryl]oxy-2-oxo-1,3,2λ5,4-dioxadiphosphetane-2-carbonitrile.
What is the SMILES notation for 4-[cyano-[(4-cyano-4-oxo-1,3,2,4λ5-dioxadiphosphetan-2-yl)oxy]phosphoryl]oxy-2-oxo-1,3,2λ5,4-dioxadiphosphetane-2-carbonitrile?
The canonical SMILES for 4-[cyano-[(4-cyano-4-oxo-1,3,2,4λ5-dioxadiphosphetan-2-yl)oxy]phosphoryl]oxy-2-oxo-1,3,2λ5,4-dioxadiphosphetane-2-carbonitrile is N#CP1(=O)OP(OP(=O)(C#N)OP2OP(=O)(C#N)O2)O1.
What is the InChIKey of 4-[cyano-[(4-cyano-4-oxo-1,3,2,4λ5-dioxadiphosphetan-2-yl)oxy]phosphoryl]oxy-2-oxo-1,3,2λ5,4-dioxadiphosphetane-2-carbonitrile?
The InChIKey is DMXNWERLRDELGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3N3O9P5/c4-1-18(7)10-16(11-18)14-20(9,3-6)15-17-12-19(8,2-5)13-17.
What are the key properties of 4-[cyano-[(4-cyano-4-oxo-1,3,2,4λ5-dioxadiphosphetan-2-yl)oxy]phosphoryl]oxy-2-oxo-1,3,2λ5,4-dioxadiphosphetane-2-carbonitrile?
4-[cyano-[(4-cyano-4-oxo-1,3,2,4λ5-dioxadiphosphetan-2-yl)oxy]phosphoryl]oxy-2-oxo-1,3,2λ5,4-dioxadiphosphetane-2-carbonitrile has a molecular weight of 376.92 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyano-[(4-cyano-4-oxo-1,3,2,4λ5-dioxadiphosphetan-2-yl)oxy]phosphoryl]oxy-2-oxo-1,3,2λ5,4-dioxadiphosphetane-2-carbonitrile is sourced from PubChem (CID 156775910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).