2-ethyl-1,3,5-triiodo-4-methoxybenzene

C9H9I3O — CID 89244561

IUPAC2-ethyl-1,3,5-triiodo-4-methoxybenzene
SMILESCCc1c(I)cc(I)c(OC)c1I
InChIInChI=1S/C9H9I3O/c1-3-5-6(10)4-7(11)9(13-2)8(5)12/h4H,3H2,1-2H3
InChIKeyPRSKSJHKBCJMGQ-UHFFFAOYSA-N
MW513.88 g/mol
LogP4.07
Rot. Bonds2

About 2-ethyl-1,3,5-triiodo-4-methoxybenzene

2-ethyl-1,3,5-triiodo-4-methoxybenzene (PubChem CID 89244561) has the molecular formula C9H9I3O and a molecular weight of 513.88 g/mol. Its IUPAC name is 2-ethyl-1,3,5-triiodo-4-methoxybenzene.

Molecular Properties

Compound Name2-ethyl-1,3,5-triiodo-4-methoxybenzene
PubChem CID89244561
Molecular FormulaC9H9I3O
Molecular Weight513.88 g/mol
Exact Mass513.78
IUPAC Name2-ethyl-1,3,5-triiodo-4-methoxybenzene
SMILESCCc1c(I)cc(I)c(OC)c1I
InChIInChI=1S/C9H9I3O/c1-3-5-6(10)4-7(11)9(13-2)8(5)12/h4H,3H2,1-2H3
InChIKeyPRSKSJHKBCJMGQ-UHFFFAOYSA-N
XLogP4.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.88
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Estragole
CID 8815
3-Methoxytoluene
CID 7530
4-Propylanisole
CID 7702
2-Methylanisole
CID 33637
1-Ethyl-4-methoxybenzene
CID 73690
2-Vinylanisole
CID 61153
2,5-Dimethoxytoluene
CID 90552
2,3-Dimethylanisole
CID 76269
(3-Methoxyphenyl)acetonitrile
CID 88310
Benzene, 1,4-dimethoxy-2-(2-propenyl)-
CID 92534
3-(Trifluoromethyl)anisole
CID 96691
3-Ethoxytoluene
CID 69305

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,3,5-triiodo-4-methoxybenzene?
The IUPAC name of 2-ethyl-1,3,5-triiodo-4-methoxybenzene (CID 89244561) is 2-ethyl-1,3,5-triiodo-4-methoxybenzene.
What is the SMILES notation for 2-ethyl-1,3,5-triiodo-4-methoxybenzene?
The canonical SMILES for 2-ethyl-1,3,5-triiodo-4-methoxybenzene is CCc1c(I)cc(I)c(OC)c1I.
What is the InChIKey of 2-ethyl-1,3,5-triiodo-4-methoxybenzene?
The InChIKey is PRSKSJHKBCJMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9I3O/c1-3-5-6(10)4-7(11)9(13-2)8(5)12/h4H,3H2,1-2H3.
What are the key properties of 2-ethyl-1,3,5-triiodo-4-methoxybenzene?
2-ethyl-1,3,5-triiodo-4-methoxybenzene has a molecular weight of 513.88 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3,5-triiodo-4-methoxybenzene is sourced from PubChem (CID 89244561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).