sodium 6-iodo-2,3-dimethoxybenzoate

C9H8INaO4 — CID 24721325

IUPACsodium 6-iodo-2,3-dimethoxybenzoate
SMILESCOc1ccc(I)c(C(=O)[O-])c1OC.[Na+]
InChIInChI=1S/C9H9IO4.Na/c1-13-6-4-3-5(10)7(9(11)12)8(6)14-2;/h3-4H,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyOGELCGRDKBSKSS-UHFFFAOYSA-M
MW330.05 g/mol
LogP-2.32
Rot. Bonds3

About sodium 6-iodo-2,3-dimethoxybenzoate

sodium 6-iodo-2,3-dimethoxybenzoate (PubChem CID 24721325) has the molecular formula C9H8INaO4 and a molecular weight of 330.05 g/mol. Its IUPAC name is sodium 6-iodo-2,3-dimethoxybenzoate.

Molecular Properties

Compound Namesodium 6-iodo-2,3-dimethoxybenzoate
PubChem CID24721325
Molecular FormulaC9H8INaO4
Molecular Weight330.05 g/mol
Exact Mass329.94
IUPAC Namesodium 6-iodo-2,3-dimethoxybenzoate
SMILESCOc1ccc(I)c(C(=O)[O-])c1OC.[Na+]
InChIInChI=1S/C9H9IO4.Na/c1-13-6-4-3-5(10)7(9(11)12)8(6)14-2;/h3-4H,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyOGELCGRDKBSKSS-UHFFFAOYSA-M
XLogP-2.32
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.05
LogP ≤ 5-2.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 6-iodo-2,3-dimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-iodo-2,6-dimethoxybenzoic acid
CID 13493770
6-bromo-2,3-dimethoxybenzoic acid
CID 11054430
dimethyl 3,4-dimethoxybenzene-1,2-dicarboxylate
CID 16637829
1-[6-iodo-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 131309529
lithium;hydride;2-methylpropylphosphanyl-(2,3,6-trimethoxyphenyl)methanone
CID 174400572
6-carbamoyl-2,3-dimethoxybenzoic acid
CID 90976735
2-acetyl-6-iodo-3-methoxybenzaldehyde
CID 171015394
methyl 2-iodo-6-methoxybenzoate
CID 91882308
azanium 3,6-dichloro-2-methoxybenzoate
CID 67127214
3-ethoxy-1-iodo-2,4-dimethoxybenzene
CID 118835970
2-(difluoromethyl)-1-iodo-3,4-dimethoxybenzene
CID 119023099
sodium;molecular hydrogen;3,4,5-trimethoxybenzoate
CID 145079800

Frequently Asked Questions

What is the IUPAC name of sodium 6-iodo-2,3-dimethoxybenzoate?
The IUPAC name of sodium 6-iodo-2,3-dimethoxybenzoate (CID 24721325) is sodium 6-iodo-2,3-dimethoxybenzoate.
What is the SMILES notation for sodium 6-iodo-2,3-dimethoxybenzoate?
The canonical SMILES for sodium 6-iodo-2,3-dimethoxybenzoate is COc1ccc(I)c(C(=O)[O-])c1OC.[Na+].
What is the InChIKey of sodium 6-iodo-2,3-dimethoxybenzoate?
The InChIKey is OGELCGRDKBSKSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9IO4.Na/c1-13-6-4-3-5(10)7(9(11)12)8(6)14-2;/h3-4H,1-2H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 6-iodo-2,3-dimethoxybenzoate?
sodium 6-iodo-2,3-dimethoxybenzoate has a molecular weight of 330.05 g/mol, XLogP of -2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-iodo-2,3-dimethoxybenzoate is sourced from PubChem (CID 24721325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).