1-(1-deuterio-1-protio(113C)ethyl)selanyl-4-methoxybenzene

C9H12OSe — CID 58500269

IUPAC1-(1-deuterio-1-protio(113C)ethyl)selanyl-4-methoxybenzene
SMILES[1H][13C]([2H])(C)[Se]c1ccc(OC)cc1
InChIInChI=1S/C9H12OSe/c1-3-11-9-6-4-8(10-2)5-7-9/h4-7H,3H2,1-2H3/i3+1DH
InChIKeyWMLTYBGNQDLXOI-KTUMQEMBSA-N
MW217.15 g/mol
LogP1.46
Rot. Bonds3

About 1-(1-deuterio-1-protio(113C)ethyl)selanyl-4-methoxybenzene

1-(1-deuterio-1-protio(113C)ethyl)selanyl-4-methoxybenzene (PubChem CID 58500269) has the molecular formula C9H12OSe and a molecular weight of 217.15 g/mol. Its IUPAC name is 1-(1-deuterio-1-protio(113C)ethyl)selanyl-4-methoxybenzene.

Molecular Properties

Compound Name1-(1-deuterio-1-protio(113C)ethyl)selanyl-4-methoxybenzene
PubChem CID58500269
Molecular FormulaC9H12OSe
Molecular Weight217.15 g/mol
Exact Mass218.01
IUPAC Name1-(1-deuterio-1-protio(113C)ethyl)selanyl-4-methoxybenzene
SMILES[1H][13C]([2H])(C)[Se]c1ccc(OC)cc1
InChIInChI=1S/C9H12OSe/c1-3-11-9-6-4-8(10-2)5-7-9/h4-7H,3H2,1-2H3/i3+1DH
InChIKeyWMLTYBGNQDLXOI-KTUMQEMBSA-N
XLogP1.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethylselanyl)-4-methoxybenzene
CID 15584664
1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene
CID 158017105
bis(1-methoxy-4-[(4-methoxyphenyl)diselanyl]benzene);hydrate
CID 175536149
ethyl 2-(4-methoxyphenyl)selanylacetate
CID 10635957
1-(1-deuterio-1-protio(113C)ethyl)sulfinyl-4-methoxybenzene
CID 58500304
1-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647
1,1-dideuterio-1-(4-methoxyphenyl)-N,N-dimethylmethanamine
CID 122215032
1-methoxy-4-methylbenzene;propane
CID 142064987
N-(4-methoxyphenoxy)ethanamine
CID 88771391
trifluoro-[4-[(4-methoxyphenyl)methylselanyl]phenyl]boranuide
CID 46239828
1-(1-deuterio-1-protio(113C)ethyl)seleninyl-4-methoxy-2-methylbenzene
CID 58500261
CID 154175564
CID 154175564

Frequently Asked Questions

What is the IUPAC name of 1-(1-deuterio-1-protio(113C)ethyl)selanyl-4-methoxybenzene?
The IUPAC name of 1-(1-deuterio-1-protio(113C)ethyl)selanyl-4-methoxybenzene (CID 58500269) is 1-(1-deuterio-1-protio(113C)ethyl)selanyl-4-methoxybenzene.
What is the SMILES notation for 1-(1-deuterio-1-protio(113C)ethyl)selanyl-4-methoxybenzene?
The canonical SMILES for 1-(1-deuterio-1-protio(113C)ethyl)selanyl-4-methoxybenzene is [1H][13C]([2H])(C)[Se]c1ccc(OC)cc1.
What is the InChIKey of 1-(1-deuterio-1-protio(113C)ethyl)selanyl-4-methoxybenzene?
The InChIKey is WMLTYBGNQDLXOI-KTUMQEMBSA-N. The full InChI is InChI=1S/C9H12OSe/c1-3-11-9-6-4-8(10-2)5-7-9/h4-7H,3H2,1-2H3/i3+1DH.
What are the key properties of 1-(1-deuterio-1-protio(113C)ethyl)selanyl-4-methoxybenzene?
1-(1-deuterio-1-protio(113C)ethyl)selanyl-4-methoxybenzene has a molecular weight of 217.15 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-deuterio-1-protio(113C)ethyl)selanyl-4-methoxybenzene is sourced from PubChem (CID 58500269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).