5-nitro-5-(2-nitropropan-2-yl)-2-phenyl-1,3-dioxane

C13H16N2O6 — CID 13270952

IUPAC5-nitro-5-(2-nitropropan-2-yl)-2-phenyl-1,3-dioxane
SMILESCC(C)([N+](=O)[O-])C1([N+](=O)[O-])COC(c2ccccc2)OC1
InChIInChI=1S/C13H16N2O6/c1-12(2,14(16)17)13(15(18)19)8-20-11(21-9-13)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyOSUVNWOTCTUWPG-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.80
Rot. Bonds4

About 5-nitro-5-(2-nitropropan-2-yl)-2-phenyl-1,3-dioxane

5-nitro-5-(2-nitropropan-2-yl)-2-phenyl-1,3-dioxane (PubChem CID 13270952) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 5-nitro-5-(2-nitropropan-2-yl)-2-phenyl-1,3-dioxane.

Molecular Properties

Compound Name5-nitro-5-(2-nitropropan-2-yl)-2-phenyl-1,3-dioxane
PubChem CID13270952
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name5-nitro-5-(2-nitropropan-2-yl)-2-phenyl-1,3-dioxane
SMILESCC(C)([N+](=O)[O-])C1([N+](=O)[O-])COC(c2ccccc2)OC1
InChIInChI=1S/C13H16N2O6/c1-12(2,14(16)17)13(15(18)19)8-20-11(21-9-13)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyOSUVNWOTCTUWPG-UHFFFAOYSA-N
XLogP1.80
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-5-(2-nitropropan-2-yl)-2-phenyl-1,3-dioxane?
The IUPAC name of 5-nitro-5-(2-nitropropan-2-yl)-2-phenyl-1,3-dioxane (CID 13270952) is 5-nitro-5-(2-nitropropan-2-yl)-2-phenyl-1,3-dioxane.
What is the SMILES notation for 5-nitro-5-(2-nitropropan-2-yl)-2-phenyl-1,3-dioxane?
The canonical SMILES for 5-nitro-5-(2-nitropropan-2-yl)-2-phenyl-1,3-dioxane is CC(C)([N+](=O)[O-])C1([N+](=O)[O-])COC(c2ccccc2)OC1.
What is the InChIKey of 5-nitro-5-(2-nitropropan-2-yl)-2-phenyl-1,3-dioxane?
The InChIKey is OSUVNWOTCTUWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-12(2,14(16)17)13(15(18)19)8-20-11(21-9-13)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3.
What are the key properties of 5-nitro-5-(2-nitropropan-2-yl)-2-phenyl-1,3-dioxane?
5-nitro-5-(2-nitropropan-2-yl)-2-phenyl-1,3-dioxane has a molecular weight of 296.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-5-(2-nitropropan-2-yl)-2-phenyl-1,3-dioxane is sourced from PubChem (CID 13270952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).