2-deuterio-1-(2-deuteriophenyl)ethanone

C8H8O — CID 122399221

IUPAC2-deuterio-1-(2-deuteriophenyl)ethanone
SMILES[2H]CC(=O)c1ccccc1[2H]
InChIInChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3/i1D,5D
InChIKeyKWOLFJPFCHCOCG-WQPYEJCJSA-N
MW122.16 g/mol
LogP1.89
Rot. Bonds2

About 2-deuterio-1-(2-deuteriophenyl)ethanone

2-deuterio-1-(2-deuteriophenyl)ethanone (PubChem CID 122399221) has the molecular formula C8H8O and a molecular weight of 122.16 g/mol. Its IUPAC name is 2-deuterio-1-(2-deuteriophenyl)ethanone.

Molecular Properties

Compound Name2-deuterio-1-(2-deuteriophenyl)ethanone
PubChem CID122399221
Molecular FormulaC8H8O
Molecular Weight122.16 g/mol
Exact Mass122.07
IUPAC Name2-deuterio-1-(2-deuteriophenyl)ethanone
SMILES[2H]CC(=O)c1ccccc1[2H]
InChIInChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3/i1D,5D
InChIKeyKWOLFJPFCHCOCG-WQPYEJCJSA-N
XLogP1.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.16
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-deuteriophenyl)-2,2-dimethylpropan-1-one
CID 135043969
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
bis(2,6-dideuteriophenyl)methanone
CID 11446765
potassium 1-phenylethanone
CID 19980201
acetic acid;1-phenylethanone
CID 159392478
iron;1-phenylethanone
CID 70488357
lithium 1-phenylethanone
CID 22269591
1-(2,6-dideuterio-4-phenylphenyl)ethanone
CID 72735666
ethane;1-phenylethanone;propan-2-one
CID 91456675
CID 173404741
CID 173404741
1-phenylethanone;hydrate;hydrochloride
CID 21258111
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-1-(2-deuteriophenyl)ethanone?
The IUPAC name of 2-deuterio-1-(2-deuteriophenyl)ethanone (CID 122399221) is 2-deuterio-1-(2-deuteriophenyl)ethanone.
What is the SMILES notation for 2-deuterio-1-(2-deuteriophenyl)ethanone?
The canonical SMILES for 2-deuterio-1-(2-deuteriophenyl)ethanone is [2H]CC(=O)c1ccccc1[2H].
What is the InChIKey of 2-deuterio-1-(2-deuteriophenyl)ethanone?
The InChIKey is KWOLFJPFCHCOCG-WQPYEJCJSA-N. The full InChI is InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3/i1D,5D.
What are the key properties of 2-deuterio-1-(2-deuteriophenyl)ethanone?
2-deuterio-1-(2-deuteriophenyl)ethanone has a molecular weight of 122.16 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-1-(2-deuteriophenyl)ethanone is sourced from PubChem (CID 122399221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).