methyl 4,5-diiodo-2-methoxybenzoate

C9H8I2O3 — CID 130877100

IUPACmethyl 4,5-diiodo-2-methoxybenzoate
SMILESCOC(=O)c1cc(I)c(I)cc1OC
InChIInChI=1S/C9H8I2O3/c1-13-8-4-7(11)6(10)3-5(8)9(12)14-2/h3-4H,1-2H3
InChIKeyBUOPCWYWVCJXDV-UHFFFAOYSA-N
MW417.97 g/mol
LogP2.69
Rot. Bonds2

About methyl 4,5-diiodo-2-methoxybenzoate

methyl 4,5-diiodo-2-methoxybenzoate (PubChem CID 130877100) has the molecular formula C9H8I2O3 and a molecular weight of 417.97 g/mol. Its IUPAC name is methyl 4,5-diiodo-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4,5-diiodo-2-methoxybenzoate
PubChem CID130877100
Molecular FormulaC9H8I2O3
Molecular Weight417.97 g/mol
Exact Mass417.86
IUPAC Namemethyl 4,5-diiodo-2-methoxybenzoate
SMILESCOC(=O)c1cc(I)c(I)cc1OC
InChIInChI=1S/C9H8I2O3/c1-13-8-4-7(11)6(10)3-5(8)9(12)14-2/h3-4H,1-2H3
InChIKeyBUOPCWYWVCJXDV-UHFFFAOYSA-N
XLogP2.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.97
LogP ≤ 52.69
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

ethyl 4,5-diiodo-2-methoxybenzoate
CID 134644512
methyl 4-cyano-5-iodo-2-methoxybenzoate
CID 131602353
methyl 5-bromo-4-chloro-2-methoxybenzoate
CID 26370082
methyl 4-(1,3-dioxoisoindol-2-yl)-5-iodo-2-methoxybenzoate
CID 168516193
4,5-dimethoxy-2-methoxycarbonylbenzoic acid
CID 23423205
methyl 2-iodo-4-methoxy-6-methylbenzoate
CID 131351829
methyl 2-iodo-3-methoxy-5-methylbenzoate
CID 14138386
dimethyl 6,7-dimethoxynaphthalene-2,3-dicarboxylate
CID 10494700
methyl 2-ethoxy-5-iodo-4-methylbenzoate
CID 59224659
dimethyl 2-amino-5-iodobenzene-1,4-dicarboxylate
CID 156788042
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
methyl 2-bromo-4-chloro-5-iodobenzoate
CID 50998206

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-diiodo-2-methoxybenzoate?
The IUPAC name of methyl 4,5-diiodo-2-methoxybenzoate (CID 130877100) is methyl 4,5-diiodo-2-methoxybenzoate.
What is the SMILES notation for methyl 4,5-diiodo-2-methoxybenzoate?
The canonical SMILES for methyl 4,5-diiodo-2-methoxybenzoate is COC(=O)c1cc(I)c(I)cc1OC.
What is the InChIKey of methyl 4,5-diiodo-2-methoxybenzoate?
The InChIKey is BUOPCWYWVCJXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8I2O3/c1-13-8-4-7(11)6(10)3-5(8)9(12)14-2/h3-4H,1-2H3.
What are the key properties of methyl 4,5-diiodo-2-methoxybenzoate?
methyl 4,5-diiodo-2-methoxybenzoate has a molecular weight of 417.97 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-diiodo-2-methoxybenzoate is sourced from PubChem (CID 130877100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).