7,8-difluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one

C9H7F2NO3 — CID 22326711

IUPAC7,8-difluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cc(CO)c(F)c2F)N1
InChIInChI=1S/C9H7F2NO3/c10-7-4(2-13)1-5-9(8(7)11)15-3-6(14)12-5/h1,13H,2-3H2,(H,12,14)
InChIKeyXRIWDHHXHFASDY-UHFFFAOYSA-N
MW215.15 g/mol
LogP0.79
Rot. Bonds1

About 7,8-difluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one

7,8-difluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 22326711) has the molecular formula C9H7F2NO3 and a molecular weight of 215.15 g/mol. Its IUPAC name is 7,8-difluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7,8-difluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one
PubChem CID22326711
Molecular FormulaC9H7F2NO3
Molecular Weight215.15 g/mol
Exact Mass215.04
IUPAC Name7,8-difluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cc(CO)c(F)c2F)N1
InChIInChI=1S/C9H7F2NO3/c10-7-4(2-13)1-5-9(8(7)11)15-3-6(14)12-5/h1,13H,2-3H2,(H,12,14)
InChIKeyXRIWDHHXHFASDY-UHFFFAOYSA-N
XLogP0.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.15
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7,8-difluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one (CID 22326711) is 7,8-difluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7,8-difluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7,8-difluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one is O=C1COc2c(cc(CO)c(F)c2F)N1.
What is the InChIKey of 7,8-difluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is XRIWDHHXHFASDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO3/c10-7-4(2-13)1-5-9(8(7)11)15-3-6(14)12-5/h1,13H,2-3H2,(H,12,14).
What are the key properties of 7,8-difluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one?
7,8-difluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 215.15 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 22326711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).