2-(2-bicyclo[2.2.1]heptanyloxy)-3,4,5,6-tetrachlorophenol

C13H12Cl4O2 — CID 101213013

IUPAC2-(2-bicyclo[2.2.1]heptanyloxy)-3,4,5,6-tetrachlorophenol
SMILESOc1c(Cl)c(Cl)c(Cl)c(Cl)c1OC1CC2CCC1C2
InChIInChI=1S/C13H12Cl4O2/c14-8-9(15)11(17)13(12(18)10(8)16)19-7-4-5-1-2-6(7)3-5/h5-7,18H,1-4H2
InChIKeyGECNCPNIJHWQMN-UHFFFAOYSA-N
MW342.05 g/mol
LogP5.57
Rot. Bonds2

About 2-(2-bicyclo[2.2.1]heptanyloxy)-3,4,5,6-tetrachlorophenol

2-(2-bicyclo[2.2.1]heptanyloxy)-3,4,5,6-tetrachlorophenol (PubChem CID 101213013) has the molecular formula C13H12Cl4O2 and a molecular weight of 342.05 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyloxy)-3,4,5,6-tetrachlorophenol.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyloxy)-3,4,5,6-tetrachlorophenol
PubChem CID101213013
Molecular FormulaC13H12Cl4O2
Molecular Weight342.05 g/mol
Exact Mass339.96
IUPAC Name2-(2-bicyclo[2.2.1]heptanyloxy)-3,4,5,6-tetrachlorophenol
SMILESOc1c(Cl)c(Cl)c(Cl)c(Cl)c1OC1CC2CCC1C2
InChIInChI=1S/C13H12Cl4O2/c14-8-9(15)11(17)13(12(18)10(8)16)19-7-4-5-1-2-6(7)3-5/h5-7,18H,1-4H2
InChIKeyGECNCPNIJHWQMN-UHFFFAOYSA-N
XLogP5.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.05
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyloxy)-3,4,5,6-tetrachlorophenol?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyloxy)-3,4,5,6-tetrachlorophenol (CID 101213013) is 2-(2-bicyclo[2.2.1]heptanyloxy)-3,4,5,6-tetrachlorophenol.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyloxy)-3,4,5,6-tetrachlorophenol?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyloxy)-3,4,5,6-tetrachlorophenol is Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1OC1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyloxy)-3,4,5,6-tetrachlorophenol?
The InChIKey is GECNCPNIJHWQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl4O2/c14-8-9(15)11(17)13(12(18)10(8)16)19-7-4-5-1-2-6(7)3-5/h5-7,18H,1-4H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyloxy)-3,4,5,6-tetrachlorophenol?
2-(2-bicyclo[2.2.1]heptanyloxy)-3,4,5,6-tetrachlorophenol has a molecular weight of 342.05 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyloxy)-3,4,5,6-tetrachlorophenol is sourced from PubChem (CID 101213013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).