5-fluoro-7-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol

C14H14FNO4 — CID 117447554

IUPAC5-fluoro-7-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESO=C=NC1(c2cc3c(c(F)c2O)OCCO3)CCCC1
InChIInChI=1S/C14H14FNO4/c15-11-12(18)9(7-10-13(11)20-6-5-19-10)14(16-8-17)3-1-2-4-14/h7,18H,1-6H2
InChIKeyQACZFEHCDKMDOM-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.41
Rot. Bonds2

About 5-fluoro-7-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol

5-fluoro-7-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol (PubChem CID 117447554) has the molecular formula C14H14FNO4 and a molecular weight of 279.27 g/mol. Its IUPAC name is 5-fluoro-7-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol.

Molecular Properties

Compound Name5-fluoro-7-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
PubChem CID117447554
Molecular FormulaC14H14FNO4
Molecular Weight279.27 g/mol
Exact Mass279.09
IUPAC Name5-fluoro-7-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESO=C=NC1(c2cc3c(c(F)c2O)OCCO3)CCCC1
InChIInChI=1S/C14H14FNO4/c15-11-12(18)9(7-10-13(11)20-6-5-19-10)14(16-8-17)3-1-2-4-14/h7,18H,1-6H2
InChIKeyQACZFEHCDKMDOM-UHFFFAOYSA-N
XLogP2.41
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117476390
7-(1-aminocyclobutyl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117350341
8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117406854
2,3-difluoro-6-(1-isocyanatocyclopentyl)phenol
CID 117350081
7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine
CID 117482111
7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine
CID 117470497
7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117440090
4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117485983
2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol
CID 117350076
4-fluoro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran
CID 117370100
8-(1-isocyanatocyclopropyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117482116
7-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117412135

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol?
The IUPAC name of 5-fluoro-7-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol (CID 117447554) is 5-fluoro-7-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol.
What is the SMILES notation for 5-fluoro-7-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol?
The canonical SMILES for 5-fluoro-7-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol is O=C=NC1(c2cc3c(c(F)c2O)OCCO3)CCCC1.
What is the InChIKey of 5-fluoro-7-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol?
The InChIKey is QACZFEHCDKMDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO4/c15-11-12(18)9(7-10-13(11)20-6-5-19-10)14(16-8-17)3-1-2-4-14/h7,18H,1-6H2.
What are the key properties of 5-fluoro-7-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol?
5-fluoro-7-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol has a molecular weight of 279.27 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol is sourced from PubChem (CID 117447554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).