2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzoxazin-3-one

C15H9F2NO4 — CID 173238633

IUPAC2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2OC1c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C15H9F2NO4/c16-15(17)21-11-6-5-8(7-12(11)22-15)13-14(19)18-9-3-1-2-4-10(9)20-13/h1-7,13H,(H,18,19)
InChIKeyGZONJHNQJUQUQX-UHFFFAOYSA-N
MW305.24 g/mol
LogP3.08
Rot. Bonds1

About 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzoxazin-3-one

2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 173238633) has the molecular formula C15H9F2NO4 and a molecular weight of 305.24 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzoxazin-3-one
PubChem CID173238633
Molecular FormulaC15H9F2NO4
Molecular Weight305.24 g/mol
Exact Mass305.05
IUPAC Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2OC1c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C15H9F2NO4/c16-15(17)21-11-6-5-8(7-12(11)22-15)13-14(19)18-9-3-1-2-4-10(9)20-13/h1-7,13H,(H,18,19)
InChIKeyGZONJHNQJUQUQX-UHFFFAOYSA-N
XLogP3.08
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzoxazin-3-one (CID 173238633) is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzoxazin-3-one is O=C1Nc2ccccc2OC1c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is GZONJHNQJUQUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2NO4/c16-15(17)21-11-6-5-8(7-12(11)22-15)13-14(19)18-9-3-1-2-4-10(9)20-13/h1-7,13H,(H,18,19).
What are the key properties of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzoxazin-3-one?
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 305.24 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 173238633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).