sodium 2-iodyl-4-nitrobenzoate

C7H3INNaO6 — CID 6099964

IUPACsodium 2-iodyl-4-nitrobenzoate
SMILESO=C([O-])c1ccc([N+](=O)[O-])cc1I(=O)=O.[Na+]
InChIInChI=1S/C7H4INO6.Na/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13;/h1-3H,(H,10,11);/q;+1/p-1
InChIKeyBPKZGOSBMGLUCQ-UHFFFAOYSA-M
MW347.00 g/mol
LogP-2.67
Rot. Bonds3

About sodium 2-iodyl-4-nitrobenzoate

sodium 2-iodyl-4-nitrobenzoate (PubChem CID 6099964) has the molecular formula C7H3INNaO6 and a molecular weight of 347.00 g/mol. Its IUPAC name is sodium 2-iodyl-4-nitrobenzoate.

Molecular Properties

Compound Namesodium 2-iodyl-4-nitrobenzoate
PubChem CID6099964
Molecular FormulaC7H3INNaO6
Molecular Weight347.00 g/mol
Exact Mass346.89
IUPAC Namesodium 2-iodyl-4-nitrobenzoate
SMILESO=C([O-])c1ccc([N+](=O)[O-])cc1I(=O)=O.[Na+]
InChIInChI=1S/C7H4INO6.Na/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13;/h1-3H,(H,10,11);/q;+1/p-1
InChIKeyBPKZGOSBMGLUCQ-UHFFFAOYSA-M
XLogP-2.67
TPSA117.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.00
LogP ≤ 5-2.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium 2-iodyl-4-nitrobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 2-iodyl-4-nitrobenzoate?
The IUPAC name of sodium 2-iodyl-4-nitrobenzoate (CID 6099964) is sodium 2-iodyl-4-nitrobenzoate.
What is the SMILES notation for sodium 2-iodyl-4-nitrobenzoate?
The canonical SMILES for sodium 2-iodyl-4-nitrobenzoate is O=C([O-])c1ccc([N+](=O)[O-])cc1I(=O)=O.[Na+].
What is the InChIKey of sodium 2-iodyl-4-nitrobenzoate?
The InChIKey is BPKZGOSBMGLUCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4INO6.Na/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13;/h1-3H,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 2-iodyl-4-nitrobenzoate?
sodium 2-iodyl-4-nitrobenzoate has a molecular weight of 347.00 g/mol, XLogP of -2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-iodyl-4-nitrobenzoate is sourced from PubChem (CID 6099964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).