(2E)-2-[(4-aminophenyl)methylidene]-5-iodo-1-benzofuran-3-one

C15H10INO2 — CID 177399745

IUPAC(2E)-2-[(4-aminophenyl)methylidene]-5-iodo-1-benzofuran-3-one
SMILESNc1ccc(/C=C2/Oc3ccc(I)cc3C2=O)cc1
InChIInChI=1S/C15H10INO2/c16-10-3-6-13-12(8-10)15(18)14(19-13)7-9-1-4-11(17)5-2-9/h1-8H,17H2/b14-7+
InChIKeyNTBVRSQZSLJGAO-VGOFMYFVSA-N
MW363.15 g/mol
LogP3.49
Rot. Bonds1

About (2E)-2-[(4-aminophenyl)methylidene]-5-iodo-1-benzofuran-3-one

(2E)-2-[(4-aminophenyl)methylidene]-5-iodo-1-benzofuran-3-one (PubChem CID 177399745) has the molecular formula C15H10INO2 and a molecular weight of 363.15 g/mol. Its IUPAC name is (2E)-2-[(4-aminophenyl)methylidene]-5-iodo-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-2-[(4-aminophenyl)methylidene]-5-iodo-1-benzofuran-3-one
PubChem CID177399745
Molecular FormulaC15H10INO2
Molecular Weight363.15 g/mol
Exact Mass362.98
IUPAC Name(2E)-2-[(4-aminophenyl)methylidene]-5-iodo-1-benzofuran-3-one
SMILESNc1ccc(/C=C2/Oc3ccc(I)cc3C2=O)cc1
InChIInChI=1S/C15H10INO2/c16-10-3-6-13-12(8-10)15(18)14(19-13)7-9-1-4-11(17)5-2-9/h1-8H,17H2/b14-7+
InChIKeyNTBVRSQZSLJGAO-VGOFMYFVSA-N
XLogP3.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.15
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-aminophenyl)methylidene]-5-iodo-1-benzofuran-3-one?
The IUPAC name of (2E)-2-[(4-aminophenyl)methylidene]-5-iodo-1-benzofuran-3-one (CID 177399745) is (2E)-2-[(4-aminophenyl)methylidene]-5-iodo-1-benzofuran-3-one.
What is the SMILES notation for (2E)-2-[(4-aminophenyl)methylidene]-5-iodo-1-benzofuran-3-one?
The canonical SMILES for (2E)-2-[(4-aminophenyl)methylidene]-5-iodo-1-benzofuran-3-one is Nc1ccc(/C=C2/Oc3ccc(I)cc3C2=O)cc1.
What is the InChIKey of (2E)-2-[(4-aminophenyl)methylidene]-5-iodo-1-benzofuran-3-one?
The InChIKey is NTBVRSQZSLJGAO-VGOFMYFVSA-N. The full InChI is InChI=1S/C15H10INO2/c16-10-3-6-13-12(8-10)15(18)14(19-13)7-9-1-4-11(17)5-2-9/h1-8H,17H2/b14-7+.
What are the key properties of (2E)-2-[(4-aminophenyl)methylidene]-5-iodo-1-benzofuran-3-one?
(2E)-2-[(4-aminophenyl)methylidene]-5-iodo-1-benzofuran-3-one has a molecular weight of 363.15 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-aminophenyl)methylidene]-5-iodo-1-benzofuran-3-one is sourced from PubChem (CID 177399745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).