1-deuterio-2-(1,2,2-trideuterioethenyl)benzene

C8H8 — CID 175912551

IUPAC1-deuterio-2-(1,2,2-trideuterioethenyl)benzene
SMILES[2H]C([2H])=C([2H])c1ccccc1[2H]
InChIInChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2/i1D2,2D,6D
InChIKeyPPBRXRYQALVLMV-JMGQNDRSSA-N
MW108.18 g/mol
LogP2.33
Rot. Bonds1

About 1-deuterio-2-(1,2,2-trideuterioethenyl)benzene

1-deuterio-2-(1,2,2-trideuterioethenyl)benzene (PubChem CID 175912551) has the molecular formula C8H8 and a molecular weight of 108.18 g/mol. Its IUPAC name is 1-deuterio-2-(1,2,2-trideuterioethenyl)benzene.

Molecular Properties

Compound Name1-deuterio-2-(1,2,2-trideuterioethenyl)benzene
PubChem CID175912551
Molecular FormulaC8H8
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name1-deuterio-2-(1,2,2-trideuterioethenyl)benzene
SMILES[2H]C([2H])=C([2H])c1ccccc1[2H]
InChIInChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2/i1D2,2D,6D
InChIKeyPPBRXRYQALVLMV-JMGQNDRSSA-N
XLogP2.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-deuterio-2-(1,2,2-trideuterioethenyl)benzene 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-deuterio-2-(1,2,2-trideuterioethenyl)benzene?
The IUPAC name of 1-deuterio-2-(1,2,2-trideuterioethenyl)benzene (CID 175912551) is 1-deuterio-2-(1,2,2-trideuterioethenyl)benzene.
What is the SMILES notation for 1-deuterio-2-(1,2,2-trideuterioethenyl)benzene?
The canonical SMILES for 1-deuterio-2-(1,2,2-trideuterioethenyl)benzene is [2H]C([2H])=C([2H])c1ccccc1[2H].
What is the InChIKey of 1-deuterio-2-(1,2,2-trideuterioethenyl)benzene?
The InChIKey is PPBRXRYQALVLMV-JMGQNDRSSA-N. The full InChI is InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2/i1D2,2D,6D.
What are the key properties of 1-deuterio-2-(1,2,2-trideuterioethenyl)benzene?
1-deuterio-2-(1,2,2-trideuterioethenyl)benzene has a molecular weight of 108.18 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-2-(1,2,2-trideuterioethenyl)benzene is sourced from PubChem (CID 175912551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).