6-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

C9H7FO4 — CID 84668016

IUPAC6-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESO=C(O)c1c(F)ccc2c1OCCO2
InChIInChI=1S/C9H7FO4/c10-5-1-2-6-8(7(5)9(11)12)14-4-3-13-6/h1-2H,3-4H2,(H,11,12)
InChIKeyYUENKPSGHHMVKI-UHFFFAOYSA-N
MW198.15 g/mol
LogP1.30
Rot. Bonds1

About 6-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

6-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (PubChem CID 84668016) has the molecular formula C9H7FO4 and a molecular weight of 198.15 g/mol. Its IUPAC name is 6-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
PubChem CID84668016
Molecular FormulaC9H7FO4
Molecular Weight198.15 g/mol
Exact Mass198.03
IUPAC Name6-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESO=C(O)c1c(F)ccc2c1OCCO2
InChIInChI=1S/C9H7FO4/c10-5-1-2-6-8(7(5)9(11)12)14-4-3-13-6/h1-2H,3-4H2,(H,11,12)
InChIKeyYUENKPSGHHMVKI-UHFFFAOYSA-N
XLogP1.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.15
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetic acid
CID 117324699
2-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-one
CID 84689622
7-fluoro-3,4-dihydro-2H-chromene-8-carboxylic acid
CID 22404817
2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117302508
5-fluoro-2,2-dimethyl-1,3-benzodioxole-4-carboxylic acid
CID 18966288
3,6,9,12-tetraoxatricyclo[6.4.2.02,7]tetradeca-1,7,13-triene
CID 54006719
7-amino-5-fluoro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
CID 162532885
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 84675883
1-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-2-(methylamino)ethanone
CID 117359147
2-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117322810
3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid
CID 117390640
5-iodo-1,3-benzodioxole-4-carboxylic acid
CID 53382439

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The IUPAC name of 6-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (CID 84668016) is 6-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 6-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The canonical SMILES for 6-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is O=C(O)c1c(F)ccc2c1OCCO2.
What is the InChIKey of 6-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The InChIKey is YUENKPSGHHMVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO4/c10-5-1-2-6-8(7(5)9(11)12)14-4-3-13-6/h1-2H,3-4H2,(H,11,12).
What are the key properties of 6-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
6-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid has a molecular weight of 198.15 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 84668016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).