6-fluoro-7-(1-isocyanatocyclopropyl)-4H-1,3-benzodioxine

C12H10FNO3 — CID 117341670

IUPAC6-fluoro-7-(1-isocyanatocyclopropyl)-4H-1,3-benzodioxine
SMILESO=C=NC1(c2cc3c(cc2F)COCO3)CC1
InChIInChI=1S/C12H10FNO3/c13-10-3-8-5-16-7-17-11(8)4-9(10)12(1-2-12)14-6-15/h3-4H,1-2,5,7H2
InChIKeyLUTSLHCRBPUDFZ-UHFFFAOYSA-N
MW235.21 g/mol
LogP2.02
Rot. Bonds2

About 6-fluoro-7-(1-isocyanatocyclopropyl)-4H-1,3-benzodioxine

6-fluoro-7-(1-isocyanatocyclopropyl)-4H-1,3-benzodioxine (PubChem CID 117341670) has the molecular formula C12H10FNO3 and a molecular weight of 235.21 g/mol. Its IUPAC name is 6-fluoro-7-(1-isocyanatocyclopropyl)-4H-1,3-benzodioxine.

Molecular Properties

Compound Name6-fluoro-7-(1-isocyanatocyclopropyl)-4H-1,3-benzodioxine
PubChem CID117341670
Molecular FormulaC12H10FNO3
Molecular Weight235.21 g/mol
Exact Mass235.06
IUPAC Name6-fluoro-7-(1-isocyanatocyclopropyl)-4H-1,3-benzodioxine
SMILESO=C=NC1(c2cc3c(cc2F)COCO3)CC1
InChIInChI=1S/C12H10FNO3/c13-10-3-8-5-16-7-17-11(8)4-9(10)12(1-2-12)14-6-15/h3-4H,1-2,5,7H2
InChIKeyLUTSLHCRBPUDFZ-UHFFFAOYSA-N
XLogP2.02
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 52.02
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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Related Compounds

1-(6-fluoro-4H-1,3-benzodioxin-7-yl)cyclopentane-1-carboxylic acid
CID 117419384
4-chloro-5-fluoro-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117392006
2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol
CID 117300925
1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117298200
5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333938
5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117421161
6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 105489160
4-fluoro-6-(1-isocyanatocyclopropyl)-5-methoxy-1,3-benzodioxole
CID 117380373
6-(1-isocyanatocyclopropyl)-4,5-dimethyl-1,3-benzodioxole
CID 117333978
5-fluoro-4-(1-isocyanatocyclopropyl)-2-methylphenol
CID 117295513
1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
CID 117322693

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(1-isocyanatocyclopropyl)-4H-1,3-benzodioxine?
The IUPAC name of 6-fluoro-7-(1-isocyanatocyclopropyl)-4H-1,3-benzodioxine (CID 117341670) is 6-fluoro-7-(1-isocyanatocyclopropyl)-4H-1,3-benzodioxine.
What is the SMILES notation for 6-fluoro-7-(1-isocyanatocyclopropyl)-4H-1,3-benzodioxine?
The canonical SMILES for 6-fluoro-7-(1-isocyanatocyclopropyl)-4H-1,3-benzodioxine is O=C=NC1(c2cc3c(cc2F)COCO3)CC1.
What is the InChIKey of 6-fluoro-7-(1-isocyanatocyclopropyl)-4H-1,3-benzodioxine?
The InChIKey is LUTSLHCRBPUDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3/c13-10-3-8-5-16-7-17-11(8)4-9(10)12(1-2-12)14-6-15/h3-4H,1-2,5,7H2.
What are the key properties of 6-fluoro-7-(1-isocyanatocyclopropyl)-4H-1,3-benzodioxine?
6-fluoro-7-(1-isocyanatocyclopropyl)-4H-1,3-benzodioxine has a molecular weight of 235.21 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-(1-isocyanatocyclopropyl)-4H-1,3-benzodioxine is sourced from PubChem (CID 117341670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).