4-amino-3,5-diiodobenzoic acid

C7H5I2NO2 — CID 16460

IUPAC4-amino-3,5-diiodobenzoic acid
SMILESNc1c(I)cc(C(=O)O)cc1I
InChIInChI=1S/C7H5I2NO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,10H2,(H,11,12)
InChIKeyWXTVPMWCUMEVSZ-UHFFFAOYSA-N
MW388.93 g/mol
LogP2.18
Rot. Bonds1

About 4-amino-3,5-diiodobenzoic acid

4-amino-3,5-diiodobenzoic acid (PubChem CID 16460) has the molecular formula C7H5I2NO2 and a molecular weight of 388.93 g/mol. Its IUPAC name is 4-amino-3,5-diiodobenzoic acid.

Molecular Properties

Compound Name4-amino-3,5-diiodobenzoic acid
PubChem CID16460
Molecular FormulaC7H5I2NO2
Molecular Weight388.93 g/mol
Exact Mass388.84
IUPAC Name4-amino-3,5-diiodobenzoic acid
SMILESNc1c(I)cc(C(=O)O)cc1I
InChIInChI=1S/C7H5I2NO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,10H2,(H,11,12)
InChIKeyWXTVPMWCUMEVSZ-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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Related Compounds

4-Aminobenzoic Acid
CID 978
4-Nitrobenzoic Acid
CID 6108
3-Aminobenzoic Acid
CID 7419
4-Hydrazinobenzoic acid
CID 12089
Aminobenzoate Potassium
CID 23663628
Sodium 4-aminobenzoate
CID 517441
4-Aminobenzoate
CID 4876
4-Guanidinobenzoic Acid
CID 159772
3,4-Diaminobenzoic acid
CID 69263
Benzoic acid, 4-hydrazinyl-, hydrochloride (1:1)
CID 90547
4-Phenylazobenzoic acid
CID 15276
Benzoic acid, 2-amino-3,5-diiodo-
CID 69116

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-diiodobenzoic acid?
The IUPAC name of 4-amino-3,5-diiodobenzoic acid (CID 16460) is 4-amino-3,5-diiodobenzoic acid.
What is the SMILES notation for 4-amino-3,5-diiodobenzoic acid?
The canonical SMILES for 4-amino-3,5-diiodobenzoic acid is Nc1c(I)cc(C(=O)O)cc1I.
What is the InChIKey of 4-amino-3,5-diiodobenzoic acid?
The InChIKey is WXTVPMWCUMEVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5I2NO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,10H2,(H,11,12).
What are the key properties of 4-amino-3,5-diiodobenzoic acid?
4-amino-3,5-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-3,5-diiodobenzoic acid is sourced from PubChem (CID 16460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).