5-bromo-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide

C22H15BrN4O3 — CID 137173960

IUPAC5-bromo-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1cc(/N=N/c2ccccc2)ccc1O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C22H15BrN4O3/c23-16-6-9-20-14(10-16)12-21(30-20)22(29)27-24-13-15-11-18(7-8-19(15)28)26-25-17-4-2-1-3-5-17/h1-13,28H,(H,27,29)/b24-13+,26-25+
InChIKeyXYLVVJOWILQWGK-ZXSYOUNQSA-N
MW463.29 g/mol
LogP6.08
Rot. Bonds5

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

5-bromo-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 137173960) has the molecular formula C22H15BrN4O3 and a molecular weight of 463.29 g/mol. Its IUPAC name is 5-bromo-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID137173960
Molecular FormulaC22H15BrN4O3
Molecular Weight463.29 g/mol
Exact Mass462.03
IUPAC Name5-bromo-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1cc(/N=N/c2ccccc2)ccc1O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C22H15BrN4O3/c23-16-6-9-20-14(10-16)12-21(30-20)22(29)27-24-13-15-11-18(7-8-19(15)28)26-25-17-4-2-1-3-5-17/h1-13,28H,(H,27,29)/b24-13+,26-25+
InChIKeyXYLVVJOWILQWGK-ZXSYOUNQSA-N
XLogP6.08
TPSA99.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.29
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 136765272
5-bromo-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137173741
5-bromo-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137162209
5-bromo-N-[(E)-(3-bromophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96838256
5-bromo-N-[(2-chloroquinolin-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 3518174
5-bromo-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96886374
N-[(Z)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]acetamide
CID 137023077
4-fluoro-N-[(Z)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]benzamide
CID 135579258
methyl 2-[2-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 5433413
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methylfuran-2-carboxamide
CID 135590172
5-bromo-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 4641327
5-bromo-N-[(E)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126226699

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide (CID 137173960) is 5-bromo-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C/c1cc(/N=N/c2ccccc2)ccc1O)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 5-bromo-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is XYLVVJOWILQWGK-ZXSYOUNQSA-N. The full InChI is InChI=1S/C22H15BrN4O3/c23-16-6-9-20-14(10-16)12-21(30-20)22(29)27-24-13-15-11-18(7-8-19(15)28)26-25-17-4-2-1-3-5-17/h1-13,28H,(H,27,29)/b24-13+,26-25+.
What are the key properties of 5-bromo-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
5-bromo-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 463.29 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 137173960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).