5-nitro-2-phenyl-1,3-dioxane

C10H11NO4 — CID 12768841

IUPAC5-nitro-2-phenyl-1,3-dioxane
SMILESO=[N+]([O-])C1COC(c2ccccc2)OC1
InChIInChI=1S/C10H11NO4/c12-11(13)9-6-14-10(15-7-9)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
InChIKeyGCSCZKPGTYADSA-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.38
Rot. Bonds2

About 5-nitro-2-phenyl-1,3-dioxane

5-nitro-2-phenyl-1,3-dioxane (PubChem CID 12768841) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 5-nitro-2-phenyl-1,3-dioxane.

Molecular Properties

Compound Name5-nitro-2-phenyl-1,3-dioxane
PubChem CID12768841
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name5-nitro-2-phenyl-1,3-dioxane
SMILESO=[N+]([O-])C1COC(c2ccccc2)OC1
InChIInChI=1S/C10H11NO4/c12-11(13)9-6-14-10(15-7-9)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
InChIKeyGCSCZKPGTYADSA-UHFFFAOYSA-N
XLogP1.38
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1,3-Dioxane, 2-(p-chlorophenyl)-5-methyl-5-nitro-
CID 23884
5-Ethyl-5-nitro-2-(2-phenylethenyl)-1,3-dioxane
CID 222007
5-Ethyl-5-nitro-2-[4-(propan-2-yl)phenyl]-1,3-dioxane
CID 229710
5-Ethyl-2-(4-methylphenyl)-5-nitro-1,3-dioxane
CID 230966
5-Bromo-5-nitro-2-phenyl-1,3-dioxane
CID 13088125
2-(4-Chlorophenyl)-5-ethyl-5-nitro-1,3-dioxane
CID 221990
5-Methyl-5-nitro-2-[4-(propan-2-yl)phenyl]-1,3-dioxane
CID 242153
2-Phenyl-1,3-dioxan-5-amine
CID 11126841
2-(4-Methylphenyl)-1,3-dioxan-5-amine
CID 44438001
(2S,4R,5R)-4-methyl-2-phenyl-1,3-dioxan-5-amine
CID 44452103
5-Methyl-5-nitro-2-phenyl-1,3-dioxane
CID 347851
5-Methyl-5-nitro-2-(2-phenylethenyl)-1,3-dioxane
CID 222001

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-phenyl-1,3-dioxane?
The IUPAC name of 5-nitro-2-phenyl-1,3-dioxane (CID 12768841) is 5-nitro-2-phenyl-1,3-dioxane.
What is the SMILES notation for 5-nitro-2-phenyl-1,3-dioxane?
The canonical SMILES for 5-nitro-2-phenyl-1,3-dioxane is O=[N+]([O-])C1COC(c2ccccc2)OC1.
What is the InChIKey of 5-nitro-2-phenyl-1,3-dioxane?
The InChIKey is GCSCZKPGTYADSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c12-11(13)9-6-14-10(15-7-9)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2.
What are the key properties of 5-nitro-2-phenyl-1,3-dioxane?
5-nitro-2-phenyl-1,3-dioxane has a molecular weight of 209.20 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-phenyl-1,3-dioxane is sourced from PubChem (CID 12768841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).