1,2,3,4-tetradeuterio-5-deuteriooxy-6-methylbenzene

C7H8O — CID 90472356

IUPAC1,2,3,4-tetradeuterio-5-deuteriooxy-6-methylbenzene
SMILES[2H]Oc1c([2H])c([2H])c([2H])c([2H])c1C
InChIInChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3/i2D,3D,4D,5D/hD
InChIKeyQWVGKYWNOKOFNN-MDXQMYCFSA-N
MW113.17 g/mol
LogP1.70
Rot. Bonds1

About 1,2,3,4-tetradeuterio-5-deuteriooxy-6-methylbenzene

1,2,3,4-tetradeuterio-5-deuteriooxy-6-methylbenzene (PubChem CID 90472356) has the molecular formula C7H8O and a molecular weight of 113.17 g/mol. Its IUPAC name is 1,2,3,4-tetradeuterio-5-deuteriooxy-6-methylbenzene.

Molecular Properties

Compound Name1,2,3,4-tetradeuterio-5-deuteriooxy-6-methylbenzene
PubChem CID90472356
Molecular FormulaC7H8O
Molecular Weight113.17 g/mol
Exact Mass113.09
IUPAC Name1,2,3,4-tetradeuterio-5-deuteriooxy-6-methylbenzene
SMILES[2H]Oc1c([2H])c([2H])c([2H])c([2H])c1C
InChIInChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3/i2D,3D,4D,5D/hD
InChIKeyQWVGKYWNOKOFNN-MDXQMYCFSA-N
XLogP1.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.17
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetradeuterio-5-deuteriooxy-6-methylbenzene?
The IUPAC name of 1,2,3,4-tetradeuterio-5-deuteriooxy-6-methylbenzene (CID 90472356) is 1,2,3,4-tetradeuterio-5-deuteriooxy-6-methylbenzene.
What is the SMILES notation for 1,2,3,4-tetradeuterio-5-deuteriooxy-6-methylbenzene?
The canonical SMILES for 1,2,3,4-tetradeuterio-5-deuteriooxy-6-methylbenzene is [2H]Oc1c([2H])c([2H])c([2H])c([2H])c1C.
What is the InChIKey of 1,2,3,4-tetradeuterio-5-deuteriooxy-6-methylbenzene?
The InChIKey is QWVGKYWNOKOFNN-MDXQMYCFSA-N. The full InChI is InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3/i2D,3D,4D,5D/hD.
What are the key properties of 1,2,3,4-tetradeuterio-5-deuteriooxy-6-methylbenzene?
1,2,3,4-tetradeuterio-5-deuteriooxy-6-methylbenzene has a molecular weight of 113.17 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetradeuterio-5-deuteriooxy-6-methylbenzene is sourced from PubChem (CID 90472356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).