8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid

C9H8FNO3 — CID 82606866

IUPAC8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
SMILESO=C(O)c1cc(F)c2c(c1)NCCO2
InChIInChI=1S/C9H8FNO3/c10-6-3-5(9(12)13)4-7-8(6)14-2-1-11-7/h3-4,11H,1-2H2,(H,12,13)
InChIKeyVIPOSIHLIQHYKY-UHFFFAOYSA-N
MW197.16 g/mol
LogP1.33
Rot. Bonds1

About 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid

8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid (PubChem CID 82606866) has the molecular formula C9H8FNO3 and a molecular weight of 197.16 g/mol. Its IUPAC name is 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
PubChem CID82606866
Molecular FormulaC9H8FNO3
Molecular Weight197.16 g/mol
Exact Mass197.05
IUPAC Name8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
SMILESO=C(O)c1cc(F)c2c(c1)NCCO2
InChIInChI=1S/C9H8FNO3/c10-6-3-5(9(12)13)4-7-8(6)14-2-1-11-7/h3-4,11H,1-2H2,(H,12,13)
InChIKeyVIPOSIHLIQHYKY-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid?
The IUPAC name of 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid (CID 82606866) is 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid.
What is the SMILES notation for 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid?
The canonical SMILES for 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid is O=C(O)c1cc(F)c2c(c1)NCCO2.
What is the InChIKey of 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid?
The InChIKey is VIPOSIHLIQHYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO3/c10-6-3-5(9(12)13)4-7-8(6)14-2-1-11-7/h3-4,11H,1-2H2,(H,12,13).
What are the key properties of 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid?
8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid has a molecular weight of 197.16 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid is sourced from PubChem (CID 82606866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).