1,2,3,4,6,7,8,9-octadeuteriodibenzo-p-dioxin

C12H8O2 — CID 90474999

IUPAC1,2,3,4,6,7,8,9-octadeuteriodibenzo-p-dioxin
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c([2H])c([2H])c([2H])c1O2
InChIInChI=1S/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H/i1D,2D,3D,4D,5D,6D,7D,8D
InChIKeyNFBOHOGPQUYFRF-PGRXLJNUSA-N
MW192.24 g/mol
LogP3.58
Rot. Bonds

About 1,2,3,4,6,7,8,9-octadeuteriodibenzo-p-dioxin

1,2,3,4,6,7,8,9-octadeuteriodibenzo-p-dioxin (PubChem CID 90474999) has the molecular formula C12H8O2 and a molecular weight of 192.24 g/mol. Its IUPAC name is 1,2,3,4,6,7,8,9-octadeuteriodibenzo-p-dioxin.

Molecular Properties

Compound Name1,2,3,4,6,7,8,9-octadeuteriodibenzo-p-dioxin
PubChem CID90474999
Molecular FormulaC12H8O2
Molecular Weight192.24 g/mol
Exact Mass192.10
IUPAC Name1,2,3,4,6,7,8,9-octadeuteriodibenzo-p-dioxin
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c([2H])c([2H])c([2H])c1O2
InChIInChI=1S/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H/i1D,2D,3D,4D,5D,6D,7D,8D
InChIKeyNFBOHOGPQUYFRF-PGRXLJNUSA-N
XLogP3.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8,9-octadeuteriodibenzo-p-dioxin?
The IUPAC name of 1,2,3,4,6,7,8,9-octadeuteriodibenzo-p-dioxin (CID 90474999) is 1,2,3,4,6,7,8,9-octadeuteriodibenzo-p-dioxin.
What is the SMILES notation for 1,2,3,4,6,7,8,9-octadeuteriodibenzo-p-dioxin?
The canonical SMILES for 1,2,3,4,6,7,8,9-octadeuteriodibenzo-p-dioxin is [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c([2H])c([2H])c([2H])c1O2.
What is the InChIKey of 1,2,3,4,6,7,8,9-octadeuteriodibenzo-p-dioxin?
The InChIKey is NFBOHOGPQUYFRF-PGRXLJNUSA-N. The full InChI is InChI=1S/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H/i1D,2D,3D,4D,5D,6D,7D,8D.
What are the key properties of 1,2,3,4,6,7,8,9-octadeuteriodibenzo-p-dioxin?
1,2,3,4,6,7,8,9-octadeuteriodibenzo-p-dioxin has a molecular weight of 192.24 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,7,8,9-octadeuteriodibenzo-p-dioxin is sourced from PubChem (CID 90474999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).