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

C10H10BrNO4 — CID 13088125

IUPAC5-bromo-5-nitro-2-phenyl-1,3-dioxane
SMILESO=[N+]([O-])C1(Br)COC(c2ccccc2)OC1
InChIInChI=1S/C10H10BrNO4/c11-10(12(13)14)6-15-9(16-7-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyMTAMEGDGUHKHET-UHFFFAOYSA-N
MW288.10 g/mol
LogP2.10
Rot. Bonds2

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

5-bromo-5-nitro-2-phenyl-1,3-dioxane (PubChem CID 13088125) has the molecular formula C10H10BrNO4 and a molecular weight of 288.10 g/mol. Its IUPAC name is 5-bromo-5-nitro-2-phenyl-1,3-dioxane.

Molecular Properties

Compound Name5-bromo-5-nitro-2-phenyl-1,3-dioxane
PubChem CID13088125
Molecular FormulaC10H10BrNO4
Molecular Weight288.10 g/mol
Exact Mass286.98
IUPAC Name5-bromo-5-nitro-2-phenyl-1,3-dioxane
SMILESO=[N+]([O-])C1(Br)COC(c2ccccc2)OC1
InChIInChI=1S/C10H10BrNO4/c11-10(12(13)14)6-15-9(16-7-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyMTAMEGDGUHKHET-UHFFFAOYSA-N
XLogP2.10
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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-bromo-5-nitro-2-phenyl-1,3-dioxane?
The IUPAC name of 5-bromo-5-nitro-2-phenyl-1,3-dioxane (CID 13088125) is 5-bromo-5-nitro-2-phenyl-1,3-dioxane.
What is the SMILES notation for 5-bromo-5-nitro-2-phenyl-1,3-dioxane?
The canonical SMILES for 5-bromo-5-nitro-2-phenyl-1,3-dioxane is O=[N+]([O-])C1(Br)COC(c2ccccc2)OC1.
What is the InChIKey of 5-bromo-5-nitro-2-phenyl-1,3-dioxane?
The InChIKey is MTAMEGDGUHKHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO4/c11-10(12(13)14)6-15-9(16-7-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of 5-bromo-5-nitro-2-phenyl-1,3-dioxane?
5-bromo-5-nitro-2-phenyl-1,3-dioxane has a molecular weight of 288.10 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-nitro-2-phenyl-1,3-dioxane is sourced from PubChem (CID 13088125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).