2-[(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methoxy]-1,3,2-dioxaphosphinane

C10H18NO7P — CID 23421920

IUPAC2-[(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methoxy]-1,3,2-dioxaphosphinane
SMILESCC1(C)OCC(COP2OCCCO2)([N+](=O)[O-])CO1
InChIInChI=1S/C10H18NO7P/c1-9(2)14-6-10(7-15-9,11(12)13)8-18-19-16-4-3-5-17-19/h3-8H2,1-2H3
InChIKeyHPNKISUWQAGGMY-UHFFFAOYSA-N
MW295.23 g/mol
LogP1.47
Rot. Bonds4

About 2-[(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methoxy]-1,3,2-dioxaphosphinane

2-[(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methoxy]-1,3,2-dioxaphosphinane (PubChem CID 23421920) has the molecular formula C10H18NO7P and a molecular weight of 295.23 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methoxy]-1,3,2-dioxaphosphinane.

Molecular Properties

Compound Name2-[(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methoxy]-1,3,2-dioxaphosphinane
PubChem CID23421920
Molecular FormulaC10H18NO7P
Molecular Weight295.23 g/mol
Exact Mass295.08
IUPAC Name2-[(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methoxy]-1,3,2-dioxaphosphinane
SMILESCC1(C)OCC(COP2OCCCO2)([N+](=O)[O-])CO1
InChIInChI=1S/C10H18NO7P/c1-9(2)14-6-10(7-15-9,11(12)13)8-18-19-16-4-3-5-17-19/h3-8H2,1-2H3
InChIKeyHPNKISUWQAGGMY-UHFFFAOYSA-N
XLogP1.47
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.23
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[(2,2-Dimethyl-5-nitro-1,3-dioxan-5-yl)-methoxy]-2-thioxo-1,3,2-dioxaphospholane
CID 12132451
2-[(2,2-Dimethyl-5-nitro-1,3-dioxan-5-yl)-methoxy]-2-thioxo-1,3,2-dioxaphosphorinane
CID 12132452
2-Ethyl-2,5-dimethyl-5-nitro-1,3-dioxane
CID 347828
2-[(2,2-Dimethyl-5-nitro-1,3-dioxan-5-yl)methoxy]-1,3,2-dioxaphospholane
CID 12132450

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methoxy]-1,3,2-dioxaphosphinane?
The IUPAC name of 2-[(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methoxy]-1,3,2-dioxaphosphinane (CID 23421920) is 2-[(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methoxy]-1,3,2-dioxaphosphinane.
What is the SMILES notation for 2-[(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methoxy]-1,3,2-dioxaphosphinane?
The canonical SMILES for 2-[(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methoxy]-1,3,2-dioxaphosphinane is CC1(C)OCC(COP2OCCCO2)([N+](=O)[O-])CO1.
What is the InChIKey of 2-[(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methoxy]-1,3,2-dioxaphosphinane?
The InChIKey is HPNKISUWQAGGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18NO7P/c1-9(2)14-6-10(7-15-9,11(12)13)8-18-19-16-4-3-5-17-19/h3-8H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methoxy]-1,3,2-dioxaphosphinane?
2-[(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methoxy]-1,3,2-dioxaphosphinane has a molecular weight of 295.23 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methoxy]-1,3,2-dioxaphosphinane is sourced from PubChem (CID 23421920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).