8-fluoro-4-isocyanato-3,4-dihydro-1H-isochromene

C10H8FNO2 — CID 87605890

IUPAC8-fluoro-4-isocyanato-3,4-dihydro-1H-isochromene
SMILESO=C=NC1COCc2c(F)cccc21
InChIInChI=1S/C10H8FNO2/c11-9-3-1-2-7-8(9)4-14-5-10(7)12-6-13/h1-3,10H,4-5H2
InChIKeyTZJKCSQNCYQHGS-UHFFFAOYSA-N
MW193.18 g/mol
LogP1.73
Rot. Bonds1

About 8-fluoro-4-isocyanato-3,4-dihydro-1H-isochromene

8-fluoro-4-isocyanato-3,4-dihydro-1H-isochromene (PubChem CID 87605890) has the molecular formula C10H8FNO2 and a molecular weight of 193.18 g/mol. Its IUPAC name is 8-fluoro-4-isocyanato-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name8-fluoro-4-isocyanato-3,4-dihydro-1H-isochromene
PubChem CID87605890
Molecular FormulaC10H8FNO2
Molecular Weight193.18 g/mol
Exact Mass193.05
IUPAC Name8-fluoro-4-isocyanato-3,4-dihydro-1H-isochromene
SMILESO=C=NC1COCc2c(F)cccc21
InChIInChI=1S/C10H8FNO2/c11-9-3-1-2-7-8(9)4-14-5-10(7)12-6-13/h1-3,10H,4-5H2
InChIKeyTZJKCSQNCYQHGS-UHFFFAOYSA-N
XLogP1.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 8-fluoro-4-isocyanato-3,4-dihydro-1H-isochromene?
The IUPAC name of 8-fluoro-4-isocyanato-3,4-dihydro-1H-isochromene (CID 87605890) is 8-fluoro-4-isocyanato-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 8-fluoro-4-isocyanato-3,4-dihydro-1H-isochromene?
The canonical SMILES for 8-fluoro-4-isocyanato-3,4-dihydro-1H-isochromene is O=C=NC1COCc2c(F)cccc21.
What is the InChIKey of 8-fluoro-4-isocyanato-3,4-dihydro-1H-isochromene?
The InChIKey is TZJKCSQNCYQHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO2/c11-9-3-1-2-7-8(9)4-14-5-10(7)12-6-13/h1-3,10H,4-5H2.
What are the key properties of 8-fluoro-4-isocyanato-3,4-dihydro-1H-isochromene?
8-fluoro-4-isocyanato-3,4-dihydro-1H-isochromene has a molecular weight of 193.18 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-isocyanato-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 87605890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).