2-iodo-4,5-dimethoxybenzoic acid

C9H9IO4 — CID 2758422

IUPAC2-iodo-4,5-dimethoxybenzoic acid
SMILESCOc1cc(I)c(C(=O)O)cc1OC
InChIInChI=1S/C9H9IO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,1-2H3,(H,11,12)
InChIKeyHLLHFIIJEOARHX-UHFFFAOYSA-N
MW308.07 g/mol
LogP2.01
Rot. Bonds3

About 2-iodo-4,5-dimethoxybenzoic acid

2-iodo-4,5-dimethoxybenzoic acid (PubChem CID 2758422) has the molecular formula C9H9IO4 and a molecular weight of 308.07 g/mol. Its IUPAC name is 2-iodo-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-iodo-4,5-dimethoxybenzoic acid
PubChem CID2758422
Molecular FormulaC9H9IO4
Molecular Weight308.07 g/mol
Exact Mass307.95
IUPAC Name2-iodo-4,5-dimethoxybenzoic acid
SMILESCOc1cc(I)c(C(=O)O)cc1OC
InChIInChI=1S/C9H9IO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,1-2H3,(H,11,12)
InChIKeyHLLHFIIJEOARHX-UHFFFAOYSA-N
XLogP2.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.07
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-iodo-4,5-dimethoxybenzoic acid (CID 2758422) is 2-iodo-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-iodo-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-iodo-4,5-dimethoxybenzoic acid is COc1cc(I)c(C(=O)O)cc1OC.
What is the InChIKey of 2-iodo-4,5-dimethoxybenzoic acid?
The InChIKey is HLLHFIIJEOARHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,1-2H3,(H,11,12).
What are the key properties of 2-iodo-4,5-dimethoxybenzoic acid?
2-iodo-4,5-dimethoxybenzoic acid has a molecular weight of 308.07 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 2758422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).