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

C11H9BrFNO3 — CID 117485983

IUPAC4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
SMILESO=C=NC1(c2cc(Br)c(F)c(O)c2O)CCC1
InChIInChI=1S/C11H9BrFNO3/c12-7-4-6(9(16)10(17)8(7)13)11(14-5-15)2-1-3-11/h4,16-17H,1-3H2
InChIKeyGUHRCZSCCRLMLW-UHFFFAOYSA-N
MW302.10 g/mol
LogP2.71
Rot. Bonds2

About 4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol

4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol (PubChem CID 117485983) has the molecular formula C11H9BrFNO3 and a molecular weight of 302.10 g/mol. Its IUPAC name is 4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
PubChem CID117485983
Molecular FormulaC11H9BrFNO3
Molecular Weight302.10 g/mol
Exact Mass300.97
IUPAC Name4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
SMILESO=C=NC1(c2cc(Br)c(F)c(O)c2O)CCC1
InChIInChI=1S/C11H9BrFNO3/c12-7-4-6(9(16)10(17)8(7)13)11(14-5-15)2-1-3-11/h4,16-17H,1-3H2
InChIKeyGUHRCZSCCRLMLW-UHFFFAOYSA-N
XLogP2.71
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.10
LogP ≤ 52.71
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-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319095
1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene
CID 117464584
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456761
4-fluoro-2-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117315395
4-bromo-3-(1-isocyanatocyclobutyl)phenol
CID 117423675
1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene
CID 117486046
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702
1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456757
5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
CID 117464546
3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117346117
2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
CID 117322693
4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol
CID 117315380

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol?
The IUPAC name of 4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol (CID 117485983) is 4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol.
What is the SMILES notation for 4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol?
The canonical SMILES for 4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol is O=C=NC1(c2cc(Br)c(F)c(O)c2O)CCC1.
What is the InChIKey of 4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol?
The InChIKey is GUHRCZSCCRLMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFNO3/c12-7-4-6(9(16)10(17)8(7)13)11(14-5-15)2-1-3-11/h4,16-17H,1-3H2.
What are the key properties of 4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol?
4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol has a molecular weight of 302.10 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol is sourced from PubChem (CID 117485983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).