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

C9H8FNO4 — CID 162532885

IUPAC7-amino-5-fluoro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
SMILESNc1cc2c(c(F)c1C(=O)O)OCCO2
InChIInChI=1S/C9H8FNO4/c10-7-6(9(12)13)4(11)3-5-8(7)15-2-1-14-5/h3H,1-2,11H2,(H,12,13)
InChIKeyGARKBQKEAFGKNE-UHFFFAOYSA-N
MW213.16 g/mol
LogP0.88
Rot. Bonds1

About 7-amino-5-fluoro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

7-amino-5-fluoro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid (PubChem CID 162532885) has the molecular formula C9H8FNO4 and a molecular weight of 213.16 g/mol. Its IUPAC name is 7-amino-5-fluoro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid.

Molecular Properties

Compound Name7-amino-5-fluoro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
PubChem CID162532885
Molecular FormulaC9H8FNO4
Molecular Weight213.16 g/mol
Exact Mass213.04
IUPAC Name7-amino-5-fluoro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
SMILESNc1cc2c(c(F)c1C(=O)O)OCCO2
InChIInChI=1S/C9H8FNO4/c10-7-6(9(12)13)4(11)3-5-8(7)15-2-1-14-5/h3H,1-2,11H2,(H,12,13)
InChIKeyGARKBQKEAFGKNE-UHFFFAOYSA-N
XLogP0.88
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 84668016
1-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-2-(methylamino)ethanone
CID 117359147
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117490198
3-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117490209
2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117302508
7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 117466605
2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetic acid
CID 117324699
3-amino-2-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117430640
3-(7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 84703227
2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetic acid
CID 117411285
6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid
CID 104721925
2-amino-4-bromo-6-fluorobenzoic acid
CID 67257607

Frequently Asked Questions

What is the IUPAC name of 7-amino-5-fluoro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
The IUPAC name of 7-amino-5-fluoro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid (CID 162532885) is 7-amino-5-fluoro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid.
What is the SMILES notation for 7-amino-5-fluoro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
The canonical SMILES for 7-amino-5-fluoro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid is Nc1cc2c(c(F)c1C(=O)O)OCCO2.
What is the InChIKey of 7-amino-5-fluoro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
The InChIKey is GARKBQKEAFGKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO4/c10-7-6(9(12)13)4(11)3-5-8(7)15-2-1-14-5/h3H,1-2,11H2,(H,12,13).
What are the key properties of 7-amino-5-fluoro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
7-amino-5-fluoro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid has a molecular weight of 213.16 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-fluoro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid is sourced from PubChem (CID 162532885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).