1,3,5-triiodo-2,4,6-trimethoxybenzene

C9H9I3O3 — CID 15832239

IUPAC1,3,5-triiodo-2,4,6-trimethoxybenzene
SMILESCOc1c(I)c(OC)c(I)c(OC)c1I
InChIInChI=1S/C9H9I3O3/c1-13-7-4(10)8(14-2)6(12)9(15-3)5(7)11/h1-3H3
InChIKeyZSAABVYALVNZNX-UHFFFAOYSA-N
MW545.88 g/mol
LogP3.53
Rot. Bonds3

About 1,3,5-triiodo-2,4,6-trimethoxybenzene

1,3,5-triiodo-2,4,6-trimethoxybenzene (PubChem CID 15832239) has the molecular formula C9H9I3O3 and a molecular weight of 545.88 g/mol. Its IUPAC name is 1,3,5-triiodo-2,4,6-trimethoxybenzene.

Molecular Properties

Compound Name1,3,5-triiodo-2,4,6-trimethoxybenzene
PubChem CID15832239
Molecular FormulaC9H9I3O3
Molecular Weight545.88 g/mol
Exact Mass545.77
IUPAC Name1,3,5-triiodo-2,4,6-trimethoxybenzene
SMILESCOc1c(I)c(OC)c(I)c(OC)c1I
InChIInChI=1S/C9H9I3O3/c1-13-7-4(10)8(14-2)6(12)9(15-3)5(7)11/h1-3H3
InChIKeyZSAABVYALVNZNX-UHFFFAOYSA-N
XLogP3.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.88
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-iodo-2,5-dimethoxy-3,4,6-trimethylbenzene
CID 11822906
1,2,4,5-tetrachloro-3-iodo-6-methoxybenzene
CID 86035414
2,4,6-triiodo-5-methoxybenzene-1,3-dicarboxylic acid
CID 158140857
1-iodo-5-(5-iodo-2,3,4-trimethoxy-6-methylphenyl)-2,3,4-trimethoxy-6-methylbenzene
CID 20758552
2,4,6-triiodo-3-methoxy-5-methylbenzoyl chloride
CID 18439224
1,3-diiodo-2-methoxybenzene
CID 12610037
3-iodo-1,2-dimethoxy-4-methylbenzene
CID 131118438
2,3-diiodo-1,4-dimethoxybenzene
CID 11653980
1-chloro-3-fluoro-2-iodo-4,6-dimethoxy-5-methylbenzene
CID 139324179
2-ethyl-1,3,5-triiodo-4-methoxybenzene
CID 89244561
1,2,3,4,5,6,7,8-octamethoxyanthracene
CID 174988413
2,4,6-trimethoxybenzene-1,3,5-triol
CID 102382483

Frequently Asked Questions

What is the IUPAC name of 1,3,5-triiodo-2,4,6-trimethoxybenzene?
The IUPAC name of 1,3,5-triiodo-2,4,6-trimethoxybenzene (CID 15832239) is 1,3,5-triiodo-2,4,6-trimethoxybenzene.
What is the SMILES notation for 1,3,5-triiodo-2,4,6-trimethoxybenzene?
The canonical SMILES for 1,3,5-triiodo-2,4,6-trimethoxybenzene is COc1c(I)c(OC)c(I)c(OC)c1I.
What is the InChIKey of 1,3,5-triiodo-2,4,6-trimethoxybenzene?
The InChIKey is ZSAABVYALVNZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9I3O3/c1-13-7-4(10)8(14-2)6(12)9(15-3)5(7)11/h1-3H3.
What are the key properties of 1,3,5-triiodo-2,4,6-trimethoxybenzene?
1,3,5-triiodo-2,4,6-trimethoxybenzene has a molecular weight of 545.88 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triiodo-2,4,6-trimethoxybenzene is sourced from PubChem (CID 15832239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).