methyl 4-chloro-2,6-diiodobenzoate

C8H5ClI2O2 — CID 130775245

IUPACmethyl 4-chloro-2,6-diiodobenzoate
SMILESCOC(=O)c1c(I)cc(Cl)cc1I
InChIInChI=1S/C8H5ClI2O2/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3H,1H3
InChIKeyXDYANPDRWAQACJ-UHFFFAOYSA-N
MW422.39 g/mol
LogP3.34
Rot. Bonds1

About methyl 4-chloro-2,6-diiodobenzoate

methyl 4-chloro-2,6-diiodobenzoate (PubChem CID 130775245) has the molecular formula C8H5ClI2O2 and a molecular weight of 422.39 g/mol. Its IUPAC name is methyl 4-chloro-2,6-diiodobenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2,6-diiodobenzoate
PubChem CID130775245
Molecular FormulaC8H5ClI2O2
Molecular Weight422.39 g/mol
Exact Mass421.81
IUPAC Namemethyl 4-chloro-2,6-diiodobenzoate
SMILESCOC(=O)c1c(I)cc(Cl)cc1I
InChIInChI=1S/C8H5ClI2O2/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3H,1H3
InChIKeyXDYANPDRWAQACJ-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-fluoro-4,6-diiodobenzoate
CID 130766583
methyl 2-amino-4,6-diiodobenzoate
CID 131028131
methyl 6-chloro-2-(difluoromethyl)-4-iodopyridine-3-carboxylate
CID 130073398
methyl 4-fluoro-2-hydroxy-6-iodobenzoate
CID 131271733
methyl 2-iodo-4-methoxy-6-methylbenzoate
CID 131351829
1-(4-chloro-2-hydroxy-6-iodophenyl)ethanone
CID 171008535
methyl 2-bromo-4-chloro-5-iodobenzoate
CID 50998206
methyl 2-amino-6-chloro-3-iodobenzoate
CID 126738254
methyl 6-chloro-8-iodoquinoline-2-carboxylate
CID 107629381
methyl 2,3,4,5,6-pentachlorobenzoate
CID 12827694
methyl 3-bromo-2,5-dichlorobenzoate
CID 57362641
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2,6-diiodobenzoate?
The IUPAC name of methyl 4-chloro-2,6-diiodobenzoate (CID 130775245) is methyl 4-chloro-2,6-diiodobenzoate.
What is the SMILES notation for methyl 4-chloro-2,6-diiodobenzoate?
The canonical SMILES for methyl 4-chloro-2,6-diiodobenzoate is COC(=O)c1c(I)cc(Cl)cc1I.
What is the InChIKey of methyl 4-chloro-2,6-diiodobenzoate?
The InChIKey is XDYANPDRWAQACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClI2O2/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3H,1H3.
What are the key properties of methyl 4-chloro-2,6-diiodobenzoate?
methyl 4-chloro-2,6-diiodobenzoate has a molecular weight of 422.39 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2,6-diiodobenzoate is sourced from PubChem (CID 130775245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).