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

C9H8FNO3 — CID 91461591

IUPAC6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
SMILESO=C(O)N1CCOc2ccc(F)cc21
InChIInChI=1S/C9H8FNO3/c10-6-1-2-8-7(5-6)11(9(12)13)3-4-14-8/h1-2,5H,3-4H2,(H,12,13)
InChIKeyFFGTYGFUBGDMEZ-UHFFFAOYSA-N
MW197.17 g/mol
LogP1.70
Rot. Bonds

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

6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid (PubChem CID 91461591) has the molecular formula C9H8FNO3 and a molecular weight of 197.17 g/mol. Its IUPAC name is 6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
PubChem CID91461591
Molecular FormulaC9H8FNO3
Molecular Weight197.17 g/mol
Exact Mass197.05
IUPAC Name6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
SMILESO=C(O)N1CCOc2ccc(F)cc21
InChIInChI=1S/C9H8FNO3/c10-6-1-2-8-7(5-6)11(9(12)13)3-4-14-8/h1-2,5H,3-4H2,(H,12,13)
InChIKeyFFGTYGFUBGDMEZ-UHFFFAOYSA-N
XLogP1.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.17
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 110639273
2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
CID 110639282
(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,3,4-trifluorophenyl)methanone
CID 110639332
(3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 11624297
N-[2-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]benzamide
CID 110742366
5-(6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidin-2-one
CID 110742359
[(4S)-3,4-dihydro-2H-chromen-4-yl]-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 97053753
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-fluorophenoxy)ethanone
CID 110714309
ethane;6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 145415820
2-[3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]isoindole-1,3-dione
CID 110412198
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-methoxyphenoxy)ethanone
CID 110639329
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-methoxyphenyl)ethanone
CID 110714305

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?
The IUPAC name of 6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid (CID 91461591) is 6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid.
What is the SMILES notation for 6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?
The canonical SMILES for 6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid is O=C(O)N1CCOc2ccc(F)cc21.
What is the InChIKey of 6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?
The InChIKey is FFGTYGFUBGDMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO3/c10-6-1-2-8-7(5-6)11(9(12)13)3-4-14-8/h1-2,5H,3-4H2,(H,12,13).
What are the key properties of 6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?
6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid has a molecular weight of 197.17 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid is sourced from PubChem (CID 91461591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).