1,2,3,4-tetradeuterio-5-(1,1,2,2-tetradeuterio-2-deuteriooxyethyl)benzene

C8H10O — CID 87374397

IUPAC1,2,3,4-tetradeuterio-5-(1,1,2,2-tetradeuterio-2-deuteriooxyethyl)benzene
SMILES[2H]OC([2H])([2H])C([2H])([2H])c1cc([2H])c([2H])c([2H])c1[2H]
InChIInChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2/i1D,2D,3D,4D,6D2,7D2,9D
InChIKeyWRMNZCZEMHIOCP-WNHDVZOGSA-N
MW131.22 g/mol
LogP1.22
Rot. Bonds3

About 1,2,3,4-tetradeuterio-5-(1,1,2,2-tetradeuterio-2-deuteriooxyethyl)benzene

1,2,3,4-tetradeuterio-5-(1,1,2,2-tetradeuterio-2-deuteriooxyethyl)benzene (PubChem CID 87374397) has the molecular formula C8H10O and a molecular weight of 131.22 g/mol. Its IUPAC name is 1,2,3,4-tetradeuterio-5-(1,1,2,2-tetradeuterio-2-deuteriooxyethyl)benzene.

Molecular Properties

Compound Name1,2,3,4-tetradeuterio-5-(1,1,2,2-tetradeuterio-2-deuteriooxyethyl)benzene
PubChem CID87374397
Molecular FormulaC8H10O
Molecular Weight131.22 g/mol
Exact Mass131.13
IUPAC Name1,2,3,4-tetradeuterio-5-(1,1,2,2-tetradeuterio-2-deuteriooxyethyl)benzene
SMILES[2H]OC([2H])([2H])C([2H])([2H])c1cc([2H])c([2H])c([2H])c1[2H]
InChIInChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2/i1D,2D,3D,4D,6D2,7D2,9D
InChIKeyWRMNZCZEMHIOCP-WNHDVZOGSA-N
XLogP1.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.22
LogP ≤ 51.22
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-(1,1,2,2-tetradeuterio-2-deuteriooxyethyl)benzene?
The IUPAC name of 1,2,3,4-tetradeuterio-5-(1,1,2,2-tetradeuterio-2-deuteriooxyethyl)benzene (CID 87374397) is 1,2,3,4-tetradeuterio-5-(1,1,2,2-tetradeuterio-2-deuteriooxyethyl)benzene.
What is the SMILES notation for 1,2,3,4-tetradeuterio-5-(1,1,2,2-tetradeuterio-2-deuteriooxyethyl)benzene?
The canonical SMILES for 1,2,3,4-tetradeuterio-5-(1,1,2,2-tetradeuterio-2-deuteriooxyethyl)benzene is [2H]OC([2H])([2H])C([2H])([2H])c1cc([2H])c([2H])c([2H])c1[2H].
What is the InChIKey of 1,2,3,4-tetradeuterio-5-(1,1,2,2-tetradeuterio-2-deuteriooxyethyl)benzene?
The InChIKey is WRMNZCZEMHIOCP-WNHDVZOGSA-N. The full InChI is InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2/i1D,2D,3D,4D,6D2,7D2,9D.
What are the key properties of 1,2,3,4-tetradeuterio-5-(1,1,2,2-tetradeuterio-2-deuteriooxyethyl)benzene?
1,2,3,4-tetradeuterio-5-(1,1,2,2-tetradeuterio-2-deuteriooxyethyl)benzene has a molecular weight of 131.22 g/mol, XLogP of 1.22, 3 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-(1,1,2,2-tetradeuterio-2-deuteriooxyethyl)benzene is sourced from PubChem (CID 87374397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).