8-methyl-6-(methylperoxymethyl)-3-phenyl-2H-1,3-benzoxazin-3-ium

C17H18NO3+ — CID 20698205

IUPAC8-methyl-6-(methylperoxymethyl)-3-phenyl-2H-1,3-benzoxazin-3-ium
SMILESCOOCc1cc(C)c2c(c1)C=[N+](c1ccccc1)CO2
InChIInChI=1S/C17H18NO3/c1-13-8-14(11-21-19-2)9-15-10-18(12-20-17(13)15)16-6-4-3-5-7-16/h3-10H,11-12H2,1-2H3/q+1
InChIKeyWQYGCYAZTAPWBR-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.19
Rot. Bonds4

About 8-methyl-6-(methylperoxymethyl)-3-phenyl-2H-1,3-benzoxazin-3-ium

8-methyl-6-(methylperoxymethyl)-3-phenyl-2H-1,3-benzoxazin-3-ium (PubChem CID 20698205) has the molecular formula C17H18NO3+ and a molecular weight of 284.34 g/mol. Its IUPAC name is 8-methyl-6-(methylperoxymethyl)-3-phenyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name8-methyl-6-(methylperoxymethyl)-3-phenyl-2H-1,3-benzoxazin-3-ium
PubChem CID20698205
Molecular FormulaC17H18NO3+
Molecular Weight284.34 g/mol
Exact Mass284.13
IUPAC Name8-methyl-6-(methylperoxymethyl)-3-phenyl-2H-1,3-benzoxazin-3-ium
SMILESCOOCc1cc(C)c2c(c1)C=[N+](c1ccccc1)CO2
InChIInChI=1S/C17H18NO3/c1-13-8-14(11-21-19-2)9-15-10-18(12-20-17(13)15)16-6-4-3-5-7-16/h3-10H,11-12H2,1-2H3/q+1
InChIKeyWQYGCYAZTAPWBR-UHFFFAOYSA-N
XLogP3.19
TPSA30.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-6-(methylperoxymethyl)-3-phenyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 8-methyl-6-(methylperoxymethyl)-3-phenyl-2H-1,3-benzoxazin-3-ium (CID 20698205) is 8-methyl-6-(methylperoxymethyl)-3-phenyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 8-methyl-6-(methylperoxymethyl)-3-phenyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 8-methyl-6-(methylperoxymethyl)-3-phenyl-2H-1,3-benzoxazin-3-ium is COOCc1cc(C)c2c(c1)C=[N+](c1ccccc1)CO2.
What is the InChIKey of 8-methyl-6-(methylperoxymethyl)-3-phenyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is WQYGCYAZTAPWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18NO3/c1-13-8-14(11-21-19-2)9-15-10-18(12-20-17(13)15)16-6-4-3-5-7-16/h3-10H,11-12H2,1-2H3/q+1.
What are the key properties of 8-methyl-6-(methylperoxymethyl)-3-phenyl-2H-1,3-benzoxazin-3-ium?
8-methyl-6-(methylperoxymethyl)-3-phenyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 284.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-6-(methylperoxymethyl)-3-phenyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 20698205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).