5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol

C11H9ClFNO3 — CID 117397373

IUPAC5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
SMILESO=C=NC1(c2c(O)c(O)cc(Cl)c2F)CCC1
InChIInChI=1S/C11H9ClFNO3/c12-6-4-7(16)10(17)8(9(6)13)11(14-5-15)2-1-3-11/h4,16-17H,1-3H2
InChIKeyXRWYKHSCWXDSHT-UHFFFAOYSA-N
MW257.65 g/mol
LogP2.61
Rot. Bonds2

About 5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol

5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol (PubChem CID 117397373) has the molecular formula C11H9ClFNO3 and a molecular weight of 257.65 g/mol. Its IUPAC name is 5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol.

Molecular Properties

Compound Name5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
PubChem CID117397373
Molecular FormulaC11H9ClFNO3
Molecular Weight257.65 g/mol
Exact Mass257.03
IUPAC Name5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
SMILESO=C=NC1(c2c(O)c(O)cc(Cl)c2F)CCC1
InChIInChI=1S/C11H9ClFNO3/c12-6-4-7(16)10(17)8(9(6)13)11(14-5-15)2-1-3-11/h4,16-17H,1-3H2
InChIKeyXRWYKHSCWXDSHT-UHFFFAOYSA-N
XLogP2.61
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.65
LogP ≤ 52.61
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

5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117431836
4-bromo-5-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117485980
5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
CID 117464546
3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319093
4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol
CID 117431844
2-chloro-1,3,5-trifluoro-4-(1-isocyanatocyclopentyl)benzene
CID 117441273
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117397392
1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclobutyl)benzene
CID 117113114
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702
4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
CID 117324273
6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol
CID 117348059
3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319095

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol?
The IUPAC name of 5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol (CID 117397373) is 5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol.
What is the SMILES notation for 5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol?
The canonical SMILES for 5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol is O=C=NC1(c2c(O)c(O)cc(Cl)c2F)CCC1.
What is the InChIKey of 5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol?
The InChIKey is XRWYKHSCWXDSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO3/c12-6-4-7(16)10(17)8(9(6)13)11(14-5-15)2-1-3-11/h4,16-17H,1-3H2.
What are the key properties of 5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol?
5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol has a molecular weight of 257.65 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol is sourced from PubChem (CID 117397373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).