N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide

C17H16BrN3O6 — CID 136800675

IUPACN-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N/N=C\c2cc(Br)cc([N+](=O)[O-])c2O)cc1OC
InChIInChI=1S/C17H16BrN3O6/c1-26-14-4-3-10(5-15(14)27-2)6-16(22)20-19-9-11-7-12(18)8-13(17(11)23)21(24)25/h3-5,7-9,23H,6H2,1-2H3,(H,20,22)/b19-9-
InChIKeyNNDGSMXYJJFVNA-OCKHKDLRSA-N
MW438.23 g/mol
LogP2.77
Rot. Bonds7

About N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide

N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 136800675) has the molecular formula C17H16BrN3O6 and a molecular weight of 438.23 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID136800675
Molecular FormulaC17H16BrN3O6
Molecular Weight438.23 g/mol
Exact Mass437.02
IUPAC NameN-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N/N=C\c2cc(Br)cc([N+](=O)[O-])c2O)cc1OC
InChIInChI=1S/C17H16BrN3O6/c1-26-14-4-3-10(5-15(14)27-2)6-16(22)20-19-9-11-7-12(18)8-13(17(11)23)21(24)25/h3-5,7-9,23H,6H2,1-2H3,(H,20,22)/b19-9-
InChIKeyNNDGSMXYJJFVNA-OCKHKDLRSA-N
XLogP2.77
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.23
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-hydroxy-3-iodophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 135579470
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 136844889
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,5-dimethylphenyl)acetamide
CID 137180751
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 135579484
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 135628735
2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135420094
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-bromonaphthalen-1-yl)acetamide
CID 3923797
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 137168040
2-(3,4-dimethoxyphenyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135579478
2-(3,4-dimethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 137122723
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-(4-methylphenyl)acetamide
CID 126371292
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135579099

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide (CID 136800675) is N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)N/N=C\c2cc(Br)cc([N+](=O)[O-])c2O)cc1OC.
What is the InChIKey of N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is NNDGSMXYJJFVNA-OCKHKDLRSA-N. The full InChI is InChI=1S/C17H16BrN3O6/c1-26-14-4-3-10(5-15(14)27-2)6-16(22)20-19-9-11-7-12(18)8-13(17(11)23)21(24)25/h3-5,7-9,23H,6H2,1-2H3,(H,20,22)/b19-9-.
What are the key properties of N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 438.23 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 136800675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).