4-amino-2,5-diiodobenzoic acid

C7H5I2NO2 — CID 130968177

IUPAC4-amino-2,5-diiodobenzoic acid
SMILESNc1cc(I)c(C(=O)O)cc1I
InChIInChI=1S/C7H5I2NO2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,10H2,(H,11,12)
InChIKeyKSONWPNJTPASLA-UHFFFAOYSA-N
MW388.93 g/mol
LogP2.18
Rot. Bonds1

About 4-amino-2,5-diiodobenzoic acid

4-amino-2,5-diiodobenzoic acid (PubChem CID 130968177) has the molecular formula C7H5I2NO2 and a molecular weight of 388.93 g/mol. Its IUPAC name is 4-amino-2,5-diiodobenzoic acid.

Molecular Properties

Compound Name4-amino-2,5-diiodobenzoic acid
PubChem CID130968177
Molecular FormulaC7H5I2NO2
Molecular Weight388.93 g/mol
Exact Mass388.84
IUPAC Name4-amino-2,5-diiodobenzoic acid
SMILESNc1cc(I)c(C(=O)O)cc1I
InChIInChI=1S/C7H5I2NO2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,10H2,(H,11,12)
InChIKeyKSONWPNJTPASLA-UHFFFAOYSA-N
XLogP2.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.93
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2,5-diiodobenzoic acid?
The IUPAC name of 4-amino-2,5-diiodobenzoic acid (CID 130968177) is 4-amino-2,5-diiodobenzoic acid.
What is the SMILES notation for 4-amino-2,5-diiodobenzoic acid?
The canonical SMILES for 4-amino-2,5-diiodobenzoic acid is Nc1cc(I)c(C(=O)O)cc1I.
What is the InChIKey of 4-amino-2,5-diiodobenzoic acid?
The InChIKey is KSONWPNJTPASLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5I2NO2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,10H2,(H,11,12).
What are the key properties of 4-amino-2,5-diiodobenzoic acid?
4-amino-2,5-diiodobenzoic acid has a molecular weight of 388.93 g/mol, XLogP of 2.18, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,5-diiodobenzoic acid is sourced from PubChem (CID 130968177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).