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

C9H8FNO3 — CID 18452464

IUPAC8-fluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(F)cc(CO)cc2N1
InChIInChI=1S/C9H8FNO3/c10-6-1-5(3-12)2-7-9(6)14-4-8(13)11-7/h1-2,12H,3-4H2,(H,11,13)
InChIKeyHSSOKKMHIZSFTR-UHFFFAOYSA-N
MW197.16 g/mol
LogP0.65
Rot. Bonds1

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

8-fluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 18452464) has the molecular formula C9H8FNO3 and a molecular weight of 197.16 g/mol. Its IUPAC name is 8-fluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-fluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one
PubChem CID18452464
Molecular FormulaC9H8FNO3
Molecular Weight197.16 g/mol
Exact Mass197.05
IUPAC Name8-fluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(F)cc(CO)cc2N1
InChIInChI=1S/C9H8FNO3/c10-6-1-5(3-12)2-7-9(6)14-4-8(13)11-7/h1-2,12H,3-4H2,(H,11,13)
InChIKeyHSSOKKMHIZSFTR-UHFFFAOYSA-N
XLogP0.65
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-fluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one (CID 18452464) is 8-fluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-fluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-fluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one is O=C1COc2c(F)cc(CO)cc2N1.
What is the InChIKey of 8-fluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is HSSOKKMHIZSFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO3/c10-6-1-5(3-12)2-7-9(6)14-4-8(13)11-7/h1-2,12H,3-4H2,(H,11,13).
What are the key properties of 8-fluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one?
8-fluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 197.16 g/mol, XLogP of 0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-(hydroxymethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 18452464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).