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

C12H11ClFNO3 — CID 117431836

IUPAC5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
SMILESO=C=NC1(c2c(O)c(O)cc(Cl)c2F)CCCC1
InChIInChI=1S/C12H11ClFNO3/c13-7-5-8(17)11(18)9(10(7)14)12(15-6-16)3-1-2-4-12/h5,17-18H,1-4H2
InChIKeyRXGGKDLHCIOQSC-UHFFFAOYSA-N
MW271.67 g/mol
LogP3.00
Rot. Bonds2

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

5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol (PubChem CID 117431836) has the molecular formula C12H11ClFNO3 and a molecular weight of 271.67 g/mol. Its IUPAC name is 5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol.

Molecular Properties

Compound Name5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
PubChem CID117431836
Molecular FormulaC12H11ClFNO3
Molecular Weight271.67 g/mol
Exact Mass271.04
IUPAC Name5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
SMILESO=C=NC1(c2c(O)c(O)cc(Cl)c2F)CCCC1
InChIInChI=1S/C12H11ClFNO3/c13-7-5-8(17)11(18)9(10(7)14)12(15-6-16)3-1-2-4-12/h5,17-18H,1-4H2
InChIKeyRXGGKDLHCIOQSC-UHFFFAOYSA-N
XLogP3.00
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.67
LogP ≤ 53.00
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-isocyanatocyclobutyl)benzene-1,2-diol
CID 117397373
5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
CID 117464546
4-bromo-5-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117485980
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117397392
2-chloro-1,3,5-trifluoro-4-(1-isocyanatocyclopentyl)benzene
CID 117441273
6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol
CID 117341959
2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol
CID 117350076
4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
CID 117418617
4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
CID 117324273
1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117437469
3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319093
3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117346117

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol?
The IUPAC name of 5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol (CID 117431836) is 5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol.
What is the SMILES notation for 5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol?
The canonical SMILES for 5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol is O=C=NC1(c2c(O)c(O)cc(Cl)c2F)CCCC1.
What is the InChIKey of 5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol?
The InChIKey is RXGGKDLHCIOQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO3/c13-7-5-8(17)11(18)9(10(7)14)12(15-6-16)3-1-2-4-12/h5,17-18H,1-4H2.
What are the key properties of 5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol?
5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol has a molecular weight of 271.67 g/mol, XLogP of 3.00, 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-isocyanatocyclopentyl)benzene-1,2-diol is sourced from PubChem (CID 117431836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).