2,4,6-triiodo-3-methoxy-5-methylbenzoyl chloride

C9H6ClI3O2 — CID 18439224

IUPAC2,4,6-triiodo-3-methoxy-5-methylbenzoyl chloride
SMILESCOc1c(I)c(C)c(I)c(C(=O)Cl)c1I
InChIInChI=1S/C9H6ClI3O2/c1-3-5(11)4(9(10)14)7(13)8(15-2)6(3)12/h1-2H3
InChIKeyWCPLXFXDRUFPJZ-UHFFFAOYSA-N
MW562.31 g/mol
LogP4.20
Rot. Bonds2

About 2,4,6-triiodo-3-methoxy-5-methylbenzoyl chloride

2,4,6-triiodo-3-methoxy-5-methylbenzoyl chloride (PubChem CID 18439224) has the molecular formula C9H6ClI3O2 and a molecular weight of 562.31 g/mol. Its IUPAC name is 2,4,6-triiodo-3-methoxy-5-methylbenzoyl chloride.

Molecular Properties

Compound Name2,4,6-triiodo-3-methoxy-5-methylbenzoyl chloride
PubChem CID18439224
Molecular FormulaC9H6ClI3O2
Molecular Weight562.31 g/mol
Exact Mass561.72
IUPAC Name2,4,6-triiodo-3-methoxy-5-methylbenzoyl chloride
SMILESCOc1c(I)c(C)c(I)c(C(=O)Cl)c1I
InChIInChI=1S/C9H6ClI3O2/c1-3-5(11)4(9(10)14)7(13)8(15-2)6(3)12/h1-2H3
InChIKeyWCPLXFXDRUFPJZ-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.31
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-diiodo-3-methoxy-6-methylbenzoyl chloride
CID 163968240
2,4,6-triiodo-5-methoxybenzene-1,3-dicarboxylic acid
CID 158140857
2-methoxy-3,4,6-trimethylbenzoyl chloride
CID 116924656
ethane;3-methoxy-2,4,6-trimethylbenzoyl chloride
CID 142212936
6-chloro-3-iodo-2-methoxybenzoyl chloride
CID 171003173
(3,5-dicarbonochloridoyl-2,6-diiodo-4-methylphenyl)azanium
CID 163898274
1,3,5-triiodo-2,4,6-trimethoxybenzene
CID 15832239
1-iodo-2,5-dimethoxy-3,4,6-trimethylbenzene
CID 11822906
2-iodo-4-methoxy-3-methylbenzoyl chloride
CID 171011084
2-iodo-3,6-dimethylbenzoyl chloride
CID 171002077
1-iodo-5-(5-iodo-2,3,4-trimethoxy-6-methylphenyl)-2,3,4-trimethoxy-6-methylbenzene
CID 20758552
4-methoxy-2,3,5-trimethylbenzoyl chloride
CID 116924645

Frequently Asked Questions

What is the IUPAC name of 2,4,6-triiodo-3-methoxy-5-methylbenzoyl chloride?
The IUPAC name of 2,4,6-triiodo-3-methoxy-5-methylbenzoyl chloride (CID 18439224) is 2,4,6-triiodo-3-methoxy-5-methylbenzoyl chloride.
What is the SMILES notation for 2,4,6-triiodo-3-methoxy-5-methylbenzoyl chloride?
The canonical SMILES for 2,4,6-triiodo-3-methoxy-5-methylbenzoyl chloride is COc1c(I)c(C)c(I)c(C(=O)Cl)c1I.
What is the InChIKey of 2,4,6-triiodo-3-methoxy-5-methylbenzoyl chloride?
The InChIKey is WCPLXFXDRUFPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClI3O2/c1-3-5(11)4(9(10)14)7(13)8(15-2)6(3)12/h1-2H3.
What are the key properties of 2,4,6-triiodo-3-methoxy-5-methylbenzoyl chloride?
2,4,6-triiodo-3-methoxy-5-methylbenzoyl chloride has a molecular weight of 562.31 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triiodo-3-methoxy-5-methylbenzoyl chloride is sourced from PubChem (CID 18439224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).