N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide

C16H12Br3N3O6 — CID 135419900

IUPACN-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
SMILESCOc1c(O)ccc(/C=N/NC(=O)COc2c(Br)cc(Br)cc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C16H12Br3N3O6/c1-27-16-12(23)3-2-8(14(16)22(25)26)6-20-21-13(24)7-28-15-10(18)4-9(17)5-11(15)19/h2-6,23H,7H2,1H3,(H,21,24)/b20-6+
InChIKeyVOKCIUXWGQLZKU-CGOBSMCZSA-N
MW582.00 g/mol
LogP4.13
Rot. Bonds7

About N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide

N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide (PubChem CID 135419900) has the molecular formula C16H12Br3N3O6 and a molecular weight of 582.00 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
PubChem CID135419900
Molecular FormulaC16H12Br3N3O6
Molecular Weight582.00 g/mol
Exact Mass578.83
IUPAC NameN-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
SMILESCOc1c(O)ccc(/C=N/NC(=O)COc2c(Br)cc(Br)cc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C16H12Br3N3O6/c1-27-16-12(23)3-2-8(14(16)22(25)26)6-20-21-13(24)7-28-15-10(18)4-9(17)5-11(15)19/h2-6,23H,7H2,1H3,(H,21,24)/b20-6+
InChIKeyVOKCIUXWGQLZKU-CGOBSMCZSA-N
XLogP4.13
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.00
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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'}

Analyze N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(3-Ethoxy-4-hydroxybenzylidene)-2-(2-nitrophenoxy)acetohydrazide
CID 135643334
N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 136273495
N-[(E)-(4-hydroxy-3-methoxy-2-nitro-phenyl)methyleneamino]-2-(3-methylphenoxy)acetamide
CID 135504248
N'-(2-hydroxy-3-methoxy-5-nitrobenzylidene)-2-(2,4,6-tribromophenoxy)acetohydrazide
CID 135504212
N-[(1E)-2-(4-hydroxy-3-methoxy-2-nitrophenyl)-1-azavinyl]-2-(2,3,6-trimethylph enoxy)acetamide
CID 135531700
2-Methoxy-3-nitro-4-[(E)-{[2-(2,4,6-tribromophenoxy)acetamido]imino}methyl]phenyl acetate
CID 5333546
2-hydroxy-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 3723324
2-(3-fluorophenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135557634
2-(3-fluorophenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135557635
2-(4-fluorophenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135583266
2-(4-fluorophenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135757428
N'-[(E)-(5-hydroxy-2-nitrophenyl)methylidene]-2-(2,4,6-tribromophenoxy)acetohydrazide
CID 5333801

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide (CID 135419900) is N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide is COc1c(O)ccc(/C=N/NC(=O)COc2c(Br)cc(Br)cc2Br)c1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?
The InChIKey is VOKCIUXWGQLZKU-CGOBSMCZSA-N. The full InChI is InChI=1S/C16H12Br3N3O6/c1-27-16-12(23)3-2-8(14(16)22(25)26)6-20-21-13(24)7-28-15-10(18)4-9(17)5-11(15)19/h2-6,23H,7H2,1H3,(H,21,24)/b20-6+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?
N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide has a molecular weight of 582.00 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide is sourced from PubChem (CID 135419900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).