dideuteriomethylbenzene

C7H7+ — CID 102067181

IUPACdideuteriomethylbenzene
SMILES[2H][C+]([2H])c1ccccc1
InChIInChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-6H,1H2/q+1/i1D2
InChIKeyURXQGZXYWAWBIG-DICFDUPASA-N
MW93.15 g/mol
LogP1.87
Rot. Bonds1

About dideuteriomethylbenzene

dideuteriomethylbenzene (PubChem CID 102067181) has the molecular formula C7H7+ and a molecular weight of 93.15 g/mol. Its IUPAC name is dideuteriomethylbenzene.

Molecular Properties

Compound Namedideuteriomethylbenzene
PubChem CID102067181
Molecular FormulaC7H7+
Molecular Weight93.15 g/mol
Exact Mass93.07
IUPAC Namedideuteriomethylbenzene
SMILES[2H][C+]([2H])c1ccccc1
InChIInChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-6H,1H2/q+1/i1D2
InChIKeyURXQGZXYWAWBIG-DICFDUPASA-N
XLogP1.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.15
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

phenylphosphane
CID 160937143
2,7,12,17,22-pentakis-phenyl-2,7,12,17,22-pentaphosphahexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene
CID 132559225
CID 159013502
CID 159013502
palladium(2+);phenylphosphane
CID 18006167
phenylphosphane;hydrochloride
CID 172838104
1,2,3,4,5,6-hexakis-phenylbenzene;phenylphosphane
CID 158387148
benzene;tris(1,1'-biphenyl)
CID 162155747
(4-diphenylbismuthanylphenyl)-diphenylbismuthane
CID 11007302
molecular oxygen;phenol
CID 141080591
nickel;phenylphosphane;hydrochloride
CID 88505653
disodium;hydride;phenylphosphane
CID 173187531
zinc;azane;phenylsilanide
CID 173426998

Frequently Asked Questions

What is the IUPAC name of dideuteriomethylbenzene?
The IUPAC name of dideuteriomethylbenzene (CID 102067181) is dideuteriomethylbenzene.
What is the SMILES notation for dideuteriomethylbenzene?
The canonical SMILES for dideuteriomethylbenzene is [2H][C+]([2H])c1ccccc1.
What is the InChIKey of dideuteriomethylbenzene?
The InChIKey is URXQGZXYWAWBIG-DICFDUPASA-N. The full InChI is InChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-6H,1H2/q+1/i1D2.
What are the key properties of dideuteriomethylbenzene?
dideuteriomethylbenzene has a molecular weight of 93.15 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dideuteriomethylbenzene is sourced from PubChem (CID 102067181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).