3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol

C11H10FNO3 — CID 117319095

IUPAC3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
SMILESO=C=NC1(c2ccc(F)c(O)c2O)CCC1
InChIInChI=1S/C11H10FNO3/c12-8-3-2-7(9(15)10(8)16)11(13-6-14)4-1-5-11/h2-3,15-16H,1,4-5H2
InChIKeyWHYSYFZZYFPMTO-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.95
Rot. Bonds2

About 3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol

3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol (PubChem CID 117319095) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is 3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
PubChem CID117319095
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
SMILESO=C=NC1(c2ccc(F)c(O)c2O)CCC1
InChIInChI=1S/C11H10FNO3/c12-8-3-2-7(9(15)10(8)16)11(13-6-14)4-1-5-11/h2-3,15-16H,1,4-5H2
InChIKeyWHYSYFZZYFPMTO-UHFFFAOYSA-N
XLogP1.95
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117346117
2,3-difluoro-6-(1-isocyanatocyclopentyl)phenol
CID 117350081
3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol
CID 117311983
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702
2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
CID 117322693
4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117485983
6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol
CID 117341959
1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene
CID 117464584
3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319093
2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117453030
4-fluoro-2-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117315395
2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol
CID 117350076

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol?
The IUPAC name of 3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol (CID 117319095) is 3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol.
What is the SMILES notation for 3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol?
The canonical SMILES for 3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol is O=C=NC1(c2ccc(F)c(O)c2O)CCC1.
What is the InChIKey of 3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol?
The InChIKey is WHYSYFZZYFPMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c12-8-3-2-7(9(15)10(8)16)11(13-6-14)4-1-5-11/h2-3,15-16H,1,4-5H2.
What are the key properties of 3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol?
3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol has a molecular weight of 223.20 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol is sourced from PubChem (CID 117319095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).