1,2,4-trideuteriobenzene

C6H6 — CID 56845949

IUPAC1,2,4-trideuteriobenzene
SMILES[2H]c1ccc([2H])c([2H])c1
InChIInChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,5D
InChIKeyUHOVQNZJYSORNB-FYFKOAPZSA-N
MW81.13 g/mol
LogP1.69
Rot. Bonds

About 1,2,4-trideuteriobenzene

1,2,4-trideuteriobenzene (PubChem CID 56845949) has the molecular formula C6H6 and a molecular weight of 81.13 g/mol. Its IUPAC name is 1,2,4-trideuteriobenzene.

Molecular Properties

Compound Name1,2,4-trideuteriobenzene
PubChem CID56845949
Molecular FormulaC6H6
Molecular Weight81.13 g/mol
Exact Mass81.07
IUPAC Name1,2,4-trideuteriobenzene
SMILES[2H]c1ccc([2H])c([2H])c1
InChIInChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,5D
InChIKeyUHOVQNZJYSORNB-FYFKOAPZSA-N
XLogP1.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50081.13
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,2,4-trideuteriobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trideuteriobenzene?
The IUPAC name of 1,2,4-trideuteriobenzene (CID 56845949) is 1,2,4-trideuteriobenzene.
What is the SMILES notation for 1,2,4-trideuteriobenzene?
The canonical SMILES for 1,2,4-trideuteriobenzene is [2H]c1ccc([2H])c([2H])c1.
What is the InChIKey of 1,2,4-trideuteriobenzene?
The InChIKey is UHOVQNZJYSORNB-FYFKOAPZSA-N. The full InChI is InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,5D.
What are the key properties of 1,2,4-trideuteriobenzene?
1,2,4-trideuteriobenzene has a molecular weight of 81.13 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trideuteriobenzene is sourced from PubChem (CID 56845949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).