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

C11H10FNO3 — CID 117319093

IUPAC3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol
SMILESO=C=NC1(c2cc(O)c(O)c(F)c2)CCC1
InChIInChI=1S/C11H10FNO3/c12-8-4-7(5-9(15)10(8)16)11(13-6-14)2-1-3-11/h4-5,15-16H,1-3H2
InChIKeyRVFQOAMEJUZNIN-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.95
Rot. Bonds2

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

3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol (PubChem CID 117319093) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is 3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol
PubChem CID117319093
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol
SMILESO=C=NC1(c2cc(O)c(O)c(F)c2)CCC1
InChIInChI=1S/C11H10FNO3/c12-8-4-7(5-9(15)10(8)16)11(13-6-14)2-1-3-11/h4-5,15-16H,1-3H2
InChIKeyRVFQOAMEJUZNIN-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': '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

2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol
CID 117350076
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702
2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
CID 117322693
4-bromo-5-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117485980
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117397392
5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117397373
2,6-difluoro-4-(1-isocyanatocyclopropyl)benzoic acid
CID 117350005
3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319095
1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene
CID 117290228
2-amino-4-(1-isocyanatocyclobutyl)phenol
CID 117113035
5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117431836
1-bromo-3-fluoro-5-(1-isocyanatocyclobutyl)-2-(methoxymethyl)benzene
CID 117499149

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol?
The IUPAC name of 3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol (CID 117319093) is 3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol.
What is the SMILES notation for 3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol?
The canonical SMILES for 3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol is O=C=NC1(c2cc(O)c(O)c(F)c2)CCC1.
What is the InChIKey of 3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol?
The InChIKey is RVFQOAMEJUZNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c12-8-4-7(5-9(15)10(8)16)11(13-6-14)2-1-3-11/h4-5,15-16H,1-3H2.
What are the key properties of 3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol?
3-fluoro-5-(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-5-(1-isocyanatocyclobutyl)benzene-1,2-diol is sourced from PubChem (CID 117319093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).