5-bromo-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-benzofuran-2-carboxamide

C16H9BrI2N2O3 — CID 137162209

IUPAC5-bromo-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1cc(I)cc(I)c1O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C16H9BrI2N2O3/c17-10-1-2-13-8(3-10)5-14(24-13)16(23)21-20-7-9-4-11(18)6-12(19)15(9)22/h1-7,22H,(H,21,23)/b20-7+
InChIKeyIQFQDKOOOOXZRN-IFRROFPPSA-N
MW610.97 g/mol
LogP4.87
Rot. Bonds3

About 5-bromo-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-benzofuran-2-carboxamide

5-bromo-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 137162209) has the molecular formula C16H9BrI2N2O3 and a molecular weight of 610.97 g/mol. Its IUPAC name is 5-bromo-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID137162209
Molecular FormulaC16H9BrI2N2O3
Molecular Weight610.97 g/mol
Exact Mass609.79
IUPAC Name5-bromo-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1cc(I)cc(I)c1O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C16H9BrI2N2O3/c17-10-1-2-13-8(3-10)5-14(24-13)16(23)21-20-7-9-4-11(18)6-12(19)15(9)22/h1-7,22H,(H,21,23)/b20-7+
InChIKeyIQFQDKOOOOXZRN-IFRROFPPSA-N
XLogP4.87
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.97
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137173741
5-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 136765272
5-bromo-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137173960
5-bromo-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96886374
5-bromo-N-[(E)-(3-bromophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96838256
5-chloro-N-[(E)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137047412
5-bromo-N-[(2-chloroquinolin-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 3518174
5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 137023051
4-hydroxy-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]benzamide
CID 135894860
5-bromo-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 5433414
N-[(E)-(2-iodophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 124553849
methyl 2-[2-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 5433413

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-benzofuran-2-carboxamide (CID 137162209) is 5-bromo-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C/c1cc(I)cc(I)c1O)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 5-bromo-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is IQFQDKOOOOXZRN-IFRROFPPSA-N. The full InChI is InChI=1S/C16H9BrI2N2O3/c17-10-1-2-13-8(3-10)5-14(24-13)16(23)21-20-7-9-4-11(18)6-12(19)15(9)22/h1-7,22H,(H,21,23)/b20-7+.
What are the key properties of 5-bromo-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-benzofuran-2-carboxamide?
5-bromo-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 610.97 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 137162209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).