3-(3-amino-2,4,6-triiodophenyl)-2-methylpropanoic acid

C10H10I3NO2 — CID 21150385

IUPAC3-(3-amino-2,4,6-triiodophenyl)-2-methylpropanoic acid
SMILESCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O
InChIInChI=1S/C10H10I3NO2/c1-4(10(15)16)2-5-6(11)3-7(12)9(14)8(5)13/h3-4H,2,14H2,1H3,(H,15,16)
InChIKeyFWLYPKAUMFBRMW-UHFFFAOYSA-N
MW556.91 g/mol
LogP3.35
Rot. Bonds3

About 3-(3-amino-2,4,6-triiodophenyl)-2-methylpropanoic acid

3-(3-amino-2,4,6-triiodophenyl)-2-methylpropanoic acid (PubChem CID 21150385) has the molecular formula C10H10I3NO2 and a molecular weight of 556.91 g/mol. Its IUPAC name is 3-(3-amino-2,4,6-triiodophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-amino-2,4,6-triiodophenyl)-2-methylpropanoic acid
PubChem CID21150385
Molecular FormulaC10H10I3NO2
Molecular Weight556.91 g/mol
Exact Mass556.78
IUPAC Name3-(3-amino-2,4,6-triiodophenyl)-2-methylpropanoic acid
SMILESCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O
InChIInChI=1S/C10H10I3NO2/c1-4(10(15)16)2-5-6(11)3-7(12)9(14)8(5)13/h3-4H,2,14H2,1H3,(H,15,16)
InChIKeyFWLYPKAUMFBRMW-UHFFFAOYSA-N
XLogP3.35
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.91
LogP ≤ 53.35
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 3-(3-amino-2,4,6-triiodophenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(3-amino-2,4,6-triiodophenyl)-2-methylpropanoic acid (CID 21150385) is 3-(3-amino-2,4,6-triiodophenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-amino-2,4,6-triiodophenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-amino-2,4,6-triiodophenyl)-2-methylpropanoic acid is CC(Cc1c(I)cc(I)c(N)c1I)C(=O)O.
What is the InChIKey of 3-(3-amino-2,4,6-triiodophenyl)-2-methylpropanoic acid?
The InChIKey is FWLYPKAUMFBRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10I3NO2/c1-4(10(15)16)2-5-6(11)3-7(12)9(14)8(5)13/h3-4H,2,14H2,1H3,(H,15,16).
What are the key properties of 3-(3-amino-2,4,6-triiodophenyl)-2-methylpropanoic acid?
3-(3-amino-2,4,6-triiodophenyl)-2-methylpropanoic acid has a molecular weight of 556.91 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2,4,6-triiodophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 21150385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).