5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine

C12H10FNO3 — CID 117341662

IUPAC5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
SMILESO=C=NC1(c2ccc(F)c3c2OCCO3)CC1
InChIInChI=1S/C12H10FNO3/c13-9-2-1-8(12(3-4-12)14-7-15)10-11(9)17-6-5-16-10/h1-2H,3-6H2
InChIKeyVPBNXUZRDYEJAH-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.92
Rot. Bonds2

About 5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine

5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 117341662) has the molecular formula C12H10FNO3 and a molecular weight of 235.21 g/mol. Its IUPAC name is 5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID117341662
Molecular FormulaC12H10FNO3
Molecular Weight235.21 g/mol
Exact Mass235.06
IUPAC Name5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
SMILESO=C=NC1(c2ccc(F)c3c2OCCO3)CC1
InChIInChI=1S/C12H10FNO3/c13-9-2-1-8(12(3-4-12)14-7-15)10-11(9)17-6-5-16-10/h1-2H,3-6H2
InChIKeyVPBNXUZRDYEJAH-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
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

5-ethyl-6-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117364695
1-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 82074923
6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 105489160
3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319095
3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117346117
1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene
CID 117315366
4-bromo-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117494692
4-chloro-7-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117418343
1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117298200
6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117364803
1-fluoro-4-(4-fluorophenyl)-2-(1-isocyanatocyclopropyl)benzene
CID 117430682
2,3-difluoro-6-(1-isocyanatocyclopentyl)phenol
CID 117350081

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine (CID 117341662) is 5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine is O=C=NC1(c2ccc(F)c3c2OCCO3)CC1.
What is the InChIKey of 5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is VPBNXUZRDYEJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3/c13-9-2-1-8(12(3-4-12)14-7-15)10-11(9)17-6-5-16-10/h1-2H,3-6H2.
What are the key properties of 5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine?
5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 235.21 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 117341662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).