3,5-diiodo-2-methoxybenzoate

C8H5I2O3- — CID 21272597

IUPAC3,5-diiodo-2-methoxybenzoate
SMILESCOc1c(I)cc(I)cc1C(=O)[O-]
InChIInChI=1S/C8H6I2O3/c1-13-7-5(8(11)12)2-4(9)3-6(7)10/h2-3H,1H3,(H,11,12)/p-1
InChIKeyHLZOAFKJWZBDPO-UHFFFAOYSA-M
MW402.93 g/mol
LogP1.27
Rot. Bonds2

About 3,5-diiodo-2-methoxybenzoate

3,5-diiodo-2-methoxybenzoate (PubChem CID 21272597) has the molecular formula C8H5I2O3- and a molecular weight of 402.93 g/mol. Its IUPAC name is 3,5-diiodo-2-methoxybenzoate.

Molecular Properties

Compound Name3,5-diiodo-2-methoxybenzoate
PubChem CID21272597
Molecular FormulaC8H5I2O3-
Molecular Weight402.93 g/mol
Exact Mass402.83
IUPAC Name3,5-diiodo-2-methoxybenzoate
SMILESCOc1c(I)cc(I)cc1C(=O)[O-]
InChIInChI=1S/C8H6I2O3/c1-13-7-5(8(11)12)2-4(9)3-6(7)10/h2-3H,1H3,(H,11,12)/p-1
InChIKeyHLZOAFKJWZBDPO-UHFFFAOYSA-M
XLogP1.27
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 51.27
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

5-iodo-2-methoxy-3-methylbenzoate
CID 131739020
potassium 2-hydroxy-3,5-diiodobenzoate
CID 23716296
3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate
CID 162452113
3,5-diiodo-2-[2-(2-sulfanylacetyl)oxyacetyl]oxybenzoate
CID 168744725
methyl 2-hydroxy-3,5-diiodobenzoate
CID 3695482
methyl 2-(3,5-diiodo-2-methoxyphenyl)-2-methylpropanoate
CID 57419460
methyl 3-iodo-2,5-dimethoxybenzoate
CID 134648385
2-piperidin-4-ylpropan-2-yl 3,5-diiodo-2-methoxybenzoate
CID 166931063
4-(2,4-diiodo-6-methoxycarbonylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate
CID 164746899
2-ethoxy-3,5-diiodobenzamide
CID 132591548
zinc bis(5-tert-butyl-2-methoxy-3-methylbenzoate)
CID 67790398
2-hydroxy-3,5-diiodo-N-methoxybenzamide
CID 60717158

Frequently Asked Questions

What is the IUPAC name of 3,5-diiodo-2-methoxybenzoate?
The IUPAC name of 3,5-diiodo-2-methoxybenzoate (CID 21272597) is 3,5-diiodo-2-methoxybenzoate.
What is the SMILES notation for 3,5-diiodo-2-methoxybenzoate?
The canonical SMILES for 3,5-diiodo-2-methoxybenzoate is COc1c(I)cc(I)cc1C(=O)[O-].
What is the InChIKey of 3,5-diiodo-2-methoxybenzoate?
The InChIKey is HLZOAFKJWZBDPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6I2O3/c1-13-7-5(8(11)12)2-4(9)3-6(7)10/h2-3H,1H3,(H,11,12)/p-1.
What are the key properties of 3,5-diiodo-2-methoxybenzoate?
3,5-diiodo-2-methoxybenzoate has a molecular weight of 402.93 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diiodo-2-methoxybenzoate is sourced from PubChem (CID 21272597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).