3,4,5,6,7,8-hexachloronaphthalene-1,2-diol

C10H2Cl6O2 — CID 22178257

IUPAC3,4,5,6,7,8-hexachloronaphthalene-1,2-diol
SMILESOc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1O
InChIInChI=1S/C10H2Cl6O2/c11-3-1-2(5(13)7(15)6(3)14)9(17)10(18)8(16)4(1)12/h17-18H
InChIKeyPMEGCSRBYZNSFL-UHFFFAOYSA-N
MW366.84 g/mol
LogP6.17
Rot. Bonds

About 3,4,5,6,7,8-hexachloronaphthalene-1,2-diol

3,4,5,6,7,8-hexachloronaphthalene-1,2-diol (PubChem CID 22178257) has the molecular formula C10H2Cl6O2 and a molecular weight of 366.84 g/mol. Its IUPAC name is 3,4,5,6,7,8-hexachloronaphthalene-1,2-diol.

Molecular Properties

Compound Name3,4,5,6,7,8-hexachloronaphthalene-1,2-diol
PubChem CID22178257
Molecular FormulaC10H2Cl6O2
Molecular Weight366.84 g/mol
Exact Mass363.82
IUPAC Name3,4,5,6,7,8-hexachloronaphthalene-1,2-diol
SMILESOc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1O
InChIInChI=1S/C10H2Cl6O2/c11-3-1-2(5(13)7(15)6(3)14)9(17)10(18)8(16)4(1)12/h17-18H
InChIKeyPMEGCSRBYZNSFL-UHFFFAOYSA-N
XLogP6.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.84
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 3,4,5,6,7,8-hexachloronaphthalene-1,2-diol?
The IUPAC name of 3,4,5,6,7,8-hexachloronaphthalene-1,2-diol (CID 22178257) is 3,4,5,6,7,8-hexachloronaphthalene-1,2-diol.
What is the SMILES notation for 3,4,5,6,7,8-hexachloronaphthalene-1,2-diol?
The canonical SMILES for 3,4,5,6,7,8-hexachloronaphthalene-1,2-diol is Oc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1O.
What is the InChIKey of 3,4,5,6,7,8-hexachloronaphthalene-1,2-diol?
The InChIKey is PMEGCSRBYZNSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2Cl6O2/c11-3-1-2(5(13)7(15)6(3)14)9(17)10(18)8(16)4(1)12/h17-18H.
What are the key properties of 3,4,5,6,7,8-hexachloronaphthalene-1,2-diol?
3,4,5,6,7,8-hexachloronaphthalene-1,2-diol has a molecular weight of 366.84 g/mol, XLogP of 6.17, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7,8-hexachloronaphthalene-1,2-diol is sourced from PubChem (CID 22178257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).