2-bromo-1,3,5-trideuterio-4-methylbenzene

C7H7Br — CID 131701141

IUPAC2-bromo-1,3,5-trideuterio-4-methylbenzene
SMILES[2H]c1cc([2H])c(Br)c([2H])c1C
InChIInChI=1S/C7H7Br/c1-6-3-2-4-7(8)5-6/h2-5H,1H3/i3D,4D,5D
InChIKeyWJIFKOVZNJTSGO-QGZYMEECSA-N
MW174.06 g/mol
LogP2.76
Rot. Bonds

About 2-bromo-1,3,5-trideuterio-4-methylbenzene

2-bromo-1,3,5-trideuterio-4-methylbenzene (PubChem CID 131701141) has the molecular formula C7H7Br and a molecular weight of 174.06 g/mol. Its IUPAC name is 2-bromo-1,3,5-trideuterio-4-methylbenzene.

Molecular Properties

Compound Name2-bromo-1,3,5-trideuterio-4-methylbenzene
PubChem CID131701141
Molecular FormulaC7H7Br
Molecular Weight174.06 g/mol
Exact Mass172.99
IUPAC Name2-bromo-1,3,5-trideuterio-4-methylbenzene
SMILES[2H]c1cc([2H])c(Br)c([2H])c1C
InChIInChI=1S/C7H7Br/c1-6-3-2-4-7(8)5-6/h2-5H,1H3/i3D,4D,5D
InChIKeyWJIFKOVZNJTSGO-QGZYMEECSA-N
XLogP2.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.06
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3,5-trideuterio-4-methylbenzene?
The IUPAC name of 2-bromo-1,3,5-trideuterio-4-methylbenzene (CID 131701141) is 2-bromo-1,3,5-trideuterio-4-methylbenzene.
What is the SMILES notation for 2-bromo-1,3,5-trideuterio-4-methylbenzene?
The canonical SMILES for 2-bromo-1,3,5-trideuterio-4-methylbenzene is [2H]c1cc([2H])c(Br)c([2H])c1C.
What is the InChIKey of 2-bromo-1,3,5-trideuterio-4-methylbenzene?
The InChIKey is WJIFKOVZNJTSGO-QGZYMEECSA-N. The full InChI is InChI=1S/C7H7Br/c1-6-3-2-4-7(8)5-6/h2-5H,1H3/i3D,4D,5D.
What are the key properties of 2-bromo-1,3,5-trideuterio-4-methylbenzene?
2-bromo-1,3,5-trideuterio-4-methylbenzene has a molecular weight of 174.06 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3,5-trideuterio-4-methylbenzene is sourced from PubChem (CID 131701141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).