(2E)-2-[(3-amino-2,4,6-triiodophenyl)methylidene]butanoic acid

C11H10I3NO2 — CID 6438254

IUPAC(2E)-2-[(3-amino-2,4,6-triiodophenyl)methylidene]butanoic acid
SMILESCC/C(=C\c1c(I)cc(I)c(N)c1I)C(=O)O
InChIInChI=1S/C11H10I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h3-4H,2,15H2,1H3,(H,16,17)/b5-3+
InChIKeyWRRIFEUVZSLRCF-HWKANZROSA-N
MW568.92 g/mol
LogP3.96
Rot. Bonds3

About (2E)-2-[(3-amino-2,4,6-triiodophenyl)methylidene]butanoic acid

(2E)-2-[(3-amino-2,4,6-triiodophenyl)methylidene]butanoic acid (PubChem CID 6438254) has the molecular formula C11H10I3NO2 and a molecular weight of 568.92 g/mol. Its IUPAC name is (2E)-2-[(3-amino-2,4,6-triiodophenyl)methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[(3-amino-2,4,6-triiodophenyl)methylidene]butanoic acid
PubChem CID6438254
Molecular FormulaC11H10I3NO2
Molecular Weight568.92 g/mol
Exact Mass568.78
IUPAC Name(2E)-2-[(3-amino-2,4,6-triiodophenyl)methylidene]butanoic acid
SMILESCC/C(=C\c1c(I)cc(I)c(N)c1I)C(=O)O
InChIInChI=1S/C11H10I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h3-4H,2,15H2,1H3,(H,16,17)/b5-3+
InChIKeyWRRIFEUVZSLRCF-HWKANZROSA-N
XLogP3.96
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.92
LogP ≤ 53.96
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-amino-2,4,6-triiodophenyl)methylidene]butanoic acid?
The IUPAC name of (2E)-2-[(3-amino-2,4,6-triiodophenyl)methylidene]butanoic acid (CID 6438254) is (2E)-2-[(3-amino-2,4,6-triiodophenyl)methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[(3-amino-2,4,6-triiodophenyl)methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[(3-amino-2,4,6-triiodophenyl)methylidene]butanoic acid is CC/C(=C\c1c(I)cc(I)c(N)c1I)C(=O)O.
What is the InChIKey of (2E)-2-[(3-amino-2,4,6-triiodophenyl)methylidene]butanoic acid?
The InChIKey is WRRIFEUVZSLRCF-HWKANZROSA-N. The full InChI is InChI=1S/C11H10I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h3-4H,2,15H2,1H3,(H,16,17)/b5-3+.
What are the key properties of (2E)-2-[(3-amino-2,4,6-triiodophenyl)methylidene]butanoic acid?
(2E)-2-[(3-amino-2,4,6-triiodophenyl)methylidene]butanoic acid has a molecular weight of 568.92 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-amino-2,4,6-triiodophenyl)methylidene]butanoic acid is sourced from PubChem (CID 6438254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).