N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide

C17H13BrN6O5 — CID 135804158

IUPACN-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide
SMILESO=C(COc1ncn(-c2ccccc2)n1)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H13BrN6O5/c18-12-6-11(16(26)14(7-12)24(27)28)8-20-21-15(25)9-29-17-19-10-23(22-17)13-4-2-1-3-5-13/h1-8,10,26H,9H2,(H,21,25)/b20-8+
InChIKeyKHGPPCDHYAXLEL-DNTJNYDQSA-N
MW461.23 g/mol
LogP2.17
Rot. Bonds7

About N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide

N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide (PubChem CID 135804158) has the molecular formula C17H13BrN6O5 and a molecular weight of 461.23 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide
PubChem CID135804158
Molecular FormulaC17H13BrN6O5
Molecular Weight461.23 g/mol
Exact Mass460.01
IUPAC NameN-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide
SMILESO=C(COc1ncn(-c2ccccc2)n1)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H13BrN6O5/c18-12-6-11(16(26)14(7-12)24(27)28)8-20-21-15(25)9-29-17-19-10-23(22-17)13-4-2-1-3-5-13/h1-8,10,26H,9H2,(H,21,25)/b20-8+
InChIKeyKHGPPCDHYAXLEL-DNTJNYDQSA-N
XLogP2.17
TPSA144.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.23
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide
CID 135804235
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135604353
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide
CID 135804213
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135579298
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(naphthalen-2-ylamino)acetamide
CID 135737263
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-bromonaphthalen-1-yl)acetamide
CID 3923797
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 136844889
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 1367251
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 3557369
2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135579521
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135579099
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,5-dimethylphenyl)acetamide
CID 137180751

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide (CID 135804158) is N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide is O=C(COc1ncn(-c2ccccc2)n1)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide?
The InChIKey is KHGPPCDHYAXLEL-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H13BrN6O5/c18-12-6-11(16(26)14(7-12)24(27)28)8-20-21-15(25)9-29-17-19-10-23(22-17)13-4-2-1-3-5-13/h1-8,10,26H,9H2,(H,21,25)/b20-8+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide?
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide has a molecular weight of 461.23 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide is sourced from PubChem (CID 135804158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).