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

C12H12FNO3 — CID 117346117

IUPAC3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol
SMILESO=C=NC1(c2ccc(F)c(O)c2O)CCCC1
InChIInChI=1S/C12H12FNO3/c13-9-4-3-8(10(16)11(9)17)12(14-7-15)5-1-2-6-12/h3-4,16-17H,1-2,5-6H2
InChIKeyNMBVZIXZUWTFNF-UHFFFAOYSA-N
MW237.23 g/mol
LogP2.34
Rot. Bonds2

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

3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol (PubChem CID 117346117) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol
PubChem CID117346117
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol
SMILESO=C=NC1(c2ccc(F)c(O)c2O)CCCC1
InChIInChI=1S/C12H12FNO3/c13-9-4-3-8(10(16)11(9)17)12(14-7-15)5-1-2-6-12/h3-4,16-17H,1-2,5-6H2
InChIKeyNMBVZIXZUWTFNF-UHFFFAOYSA-N
XLogP2.34
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 52.34
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
2,3-difluoro-6-(1-isocyanatocyclopentyl)phenol
CID 117350081
3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol
CID 117311983
6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol
CID 117341959
2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol
CID 117350076
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702
3-fluoro-4-(1-isocyanatocyclopentyl)-2-methylsulfanylphenol
CID 117421634
2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
CID 117322693
4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117485983
2-fluoro-1-(1-isocyanatocyclopentyl)-4-methylsulfanylbenzene
CID 117381431
3-bromo-4-(1-isocyanatocyclopentyl)phenol
CID 117452968
5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117431836

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol?
The IUPAC name of 3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol (CID 117346117) is 3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol.
What is the SMILES notation for 3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol?
The canonical SMILES for 3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol is O=C=NC1(c2ccc(F)c(O)c2O)CCCC1.
What is the InChIKey of 3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol?
The InChIKey is NMBVZIXZUWTFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c13-9-4-3-8(10(16)11(9)17)12(14-7-15)5-1-2-6-12/h3-4,16-17H,1-2,5-6H2.
What are the key properties of 3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol?
3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol has a molecular weight of 237.23 g/mol, XLogP of 2.34, 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-isocyanatocyclopentyl)benzene-1,2-diol is sourced from PubChem (CID 117346117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).