6-fluoro-2-isocyanato-4H-1,3-benzodioxine

C9H6FNO3 — CID 173027164

IUPAC6-fluoro-2-isocyanato-4H-1,3-benzodioxine
SMILESO=C=NC1OCc2cc(F)ccc2O1
InChIInChI=1S/C9H6FNO3/c10-7-1-2-8-6(3-7)4-13-9(14-8)11-5-12/h1-3,9H,4H2
InChIKeyJIRJQSQJSDVFIU-UHFFFAOYSA-N
MW195.15 g/mol
LogP1.35
Rot. Bonds1

About 6-fluoro-2-isocyanato-4H-1,3-benzodioxine

6-fluoro-2-isocyanato-4H-1,3-benzodioxine (PubChem CID 173027164) has the molecular formula C9H6FNO3 and a molecular weight of 195.15 g/mol. Its IUPAC name is 6-fluoro-2-isocyanato-4H-1,3-benzodioxine.

Molecular Properties

Compound Name6-fluoro-2-isocyanato-4H-1,3-benzodioxine
PubChem CID173027164
Molecular FormulaC9H6FNO3
Molecular Weight195.15 g/mol
Exact Mass195.03
IUPAC Name6-fluoro-2-isocyanato-4H-1,3-benzodioxine
SMILESO=C=NC1OCc2cc(F)ccc2O1
InChIInChI=1S/C9H6FNO3/c10-7-1-2-8-6(3-7)4-13-9(14-8)11-5-12/h1-3,9H,4H2
InChIKeyJIRJQSQJSDVFIU-UHFFFAOYSA-N
XLogP1.35
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.15
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-isocyanato-4H-1,3-benzodioxine?
The IUPAC name of 6-fluoro-2-isocyanato-4H-1,3-benzodioxine (CID 173027164) is 6-fluoro-2-isocyanato-4H-1,3-benzodioxine.
What is the SMILES notation for 6-fluoro-2-isocyanato-4H-1,3-benzodioxine?
The canonical SMILES for 6-fluoro-2-isocyanato-4H-1,3-benzodioxine is O=C=NC1OCc2cc(F)ccc2O1.
What is the InChIKey of 6-fluoro-2-isocyanato-4H-1,3-benzodioxine?
The InChIKey is JIRJQSQJSDVFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO3/c10-7-1-2-8-6(3-7)4-13-9(14-8)11-5-12/h1-3,9H,4H2.
What are the key properties of 6-fluoro-2-isocyanato-4H-1,3-benzodioxine?
6-fluoro-2-isocyanato-4H-1,3-benzodioxine has a molecular weight of 195.15 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-isocyanato-4H-1,3-benzodioxine is sourced from PubChem (CID 173027164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).