2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate

C9H9I2NO3 — CID 78442304

IUPAC2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate
SMILES[NH3+]C(Cc1cc(I)c(O)c(I)c1)C(=O)[O-]
InChIInChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)
InChIKeyNYPYHUZRZVSYKL-UHFFFAOYSA-N
MW432.98 g/mol
LogP-0.50
Rot. Bonds3

About 2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate

2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate (PubChem CID 78442304) has the molecular formula C9H9I2NO3 and a molecular weight of 432.98 g/mol. Its IUPAC name is 2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate.

Molecular Properties

Compound Name2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate
PubChem CID78442304
Molecular FormulaC9H9I2NO3
Molecular Weight432.98 g/mol
Exact Mass432.87
IUPAC Name2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate
SMILES[NH3+]C(Cc1cc(I)c(O)c(I)c1)C(=O)[O-]
InChIInChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)
InChIKeyNYPYHUZRZVSYKL-UHFFFAOYSA-N
XLogP-0.50
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-(4-hydroxy-3,5-diiodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 76764107
2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoate
CID 58185738
(2R)-2-azaniumyl-3-(4-iodophenyl)propanoate
CID 7047041
2-azaniumyl-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoate
CID 58185740
(2S)-2-azaniumyl-3-[4-(3,5-diiodo-4-sulfonatooxyphenoxy)-3,5-diiodophenyl]propanoate
CID 90657726
(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide
CID 139195737
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
CID 159733268
CID 159733268
(2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate
CID 7085768
(2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate
CID 59658366
(2S)-2-azaniumyl-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 40580600
(2S)-2-azaniumyl-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoate
CID 59620882

Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate?
The IUPAC name of 2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate (CID 78442304) is 2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate.
What is the SMILES notation for 2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate?
The canonical SMILES for 2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate is [NH3+]C(Cc1cc(I)c(O)c(I)c1)C(=O)[O-].
What is the InChIKey of 2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate?
The InChIKey is NYPYHUZRZVSYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15).
What are the key properties of 2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate?
2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate has a molecular weight of 432.98 g/mol, XLogP of -0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate is sourced from PubChem (CID 78442304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).