5-fluoro-4H-1,4-benzoxazin-3-one

C8H6FNO2 — CID 54758768

IUPAC5-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cccc(F)c2N1
InChIInChI=1S/C8H6FNO2/c9-5-2-1-3-6-8(5)10-7(11)4-12-6/h1-3H,4H2,(H,10,11)
InChIKeyPPGFMQYLGBSWLA-UHFFFAOYSA-N
MW167.14 g/mol
LogP1.16
Rot. Bonds

About 5-fluoro-4H-1,4-benzoxazin-3-one

5-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 54758768) has the molecular formula C8H6FNO2 and a molecular weight of 167.14 g/mol. Its IUPAC name is 5-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID54758768
Molecular FormulaC8H6FNO2
Molecular Weight167.14 g/mol
Exact Mass167.04
IUPAC Name5-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cccc(F)c2N1
InChIInChI=1S/C8H6FNO2/c9-5-2-1-3-6-8(5)10-7(11)4-12-6/h1-3H,4H2,(H,10,11)
InChIKeyPPGFMQYLGBSWLA-UHFFFAOYSA-N
XLogP1.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.14
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-fluoro-4H-1,4-benzoxazin-3-one (CID 54758768) is 5-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-fluoro-4H-1,4-benzoxazin-3-one is O=C1COc2cccc(F)c2N1.
What is the InChIKey of 5-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is PPGFMQYLGBSWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO2/c9-5-2-1-3-6-8(5)10-7(11)4-12-6/h1-3H,4H2,(H,10,11).
What are the key properties of 5-fluoro-4H-1,4-benzoxazin-3-one?
5-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 167.14 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 54758768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).