3-iodo-2,6-dimethoxybenzoic acid

C9H9IO4 — CID 13493770

IUPAC3-iodo-2,6-dimethoxybenzoic acid
SMILESCOc1ccc(I)c(OC)c1C(=O)O
InChIInChI=1S/C9H9IO4/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyPSLGFAKOYIUGPK-UHFFFAOYSA-N
MW308.07 g/mol
LogP2.01
Rot. Bonds3

About 3-iodo-2,6-dimethoxybenzoic acid

3-iodo-2,6-dimethoxybenzoic acid (PubChem CID 13493770) has the molecular formula C9H9IO4 and a molecular weight of 308.07 g/mol. Its IUPAC name is 3-iodo-2,6-dimethoxybenzoic acid.

Molecular Properties

Compound Name3-iodo-2,6-dimethoxybenzoic acid
PubChem CID13493770
Molecular FormulaC9H9IO4
Molecular Weight308.07 g/mol
Exact Mass307.95
IUPAC Name3-iodo-2,6-dimethoxybenzoic acid
SMILESCOc1ccc(I)c(OC)c1C(=O)O
InChIInChI=1S/C9H9IO4/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyPSLGFAKOYIUGPK-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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Related Compounds

6-carbamoyl-2,3-dimethoxybenzoic acid
CID 90976735
2,6-dimethoxy-3-phenylbenzoic acid
CID 68897922
sodium 6-iodo-2,3-dimethoxybenzoate
CID 24721325
6-bromo-2,3-dimethoxybenzoic acid
CID 11054430
6-chloro-3-iodo-2-methoxybenzoyl chloride
CID 171003173
2,4,6-triiodo-5-methoxybenzene-1,3-dicarboxylic acid
CID 158140857
2-fluoro-3-iodo-6-methoxy-N,N-di(propan-2-yl)benzamide
CID 146670025
2-(2-carboxy-3,4-dimethoxyphenyl)-3,4,5,6-tetramethoxybenzoic acid
CID 22420303
2-ethyl-3,6-dimethoxybenzoic acid
CID 84677566
3-iodo-2,6-dimethoxy-N,N-dimethylaniline
CID 174519773
1,3-diiodo-2-methoxybenzene
CID 12610037
2,3,4,5,6-pentamethoxybenzoic acid
CID 623385

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2,6-dimethoxybenzoic acid?
The IUPAC name of 3-iodo-2,6-dimethoxybenzoic acid (CID 13493770) is 3-iodo-2,6-dimethoxybenzoic acid.
What is the SMILES notation for 3-iodo-2,6-dimethoxybenzoic acid?
The canonical SMILES for 3-iodo-2,6-dimethoxybenzoic acid is COc1ccc(I)c(OC)c1C(=O)O.
What is the InChIKey of 3-iodo-2,6-dimethoxybenzoic acid?
The InChIKey is PSLGFAKOYIUGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO4/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12).
What are the key properties of 3-iodo-2,6-dimethoxybenzoic acid?
3-iodo-2,6-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 3-iodo-2,6-dimethoxybenzoic acid is sourced from PubChem (CID 13493770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).