N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide

C18H17Br2N3O6 — CID 136689283

IUPACN-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
SMILESCCOc1cc(/C=N\NC(=O)COc2ccc(C)cc2[N+](=O)[O-])c(Br)c(Br)c1O
InChIInChI=1S/C18H17Br2N3O6/c1-3-28-14-7-11(16(19)17(20)18(14)25)8-21-22-15(24)9-29-13-5-4-10(2)6-12(13)23(26)27/h4-8,25H,3,9H2,1-2H3,(H,22,24)/b21-8-
InChIKeyXTUDORGATHXLOL-WNFQYIGGSA-N
MW531.16 g/mol
LogP4.06
Rot. Bonds8

About N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide

N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide (PubChem CID 136689283) has the molecular formula C18H17Br2N3O6 and a molecular weight of 531.16 g/mol. Its IUPAC name is N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
PubChem CID136689283
Molecular FormulaC18H17Br2N3O6
Molecular Weight531.16 g/mol
Exact Mass528.95
IUPAC NameN-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
SMILESCCOc1cc(/C=N\NC(=O)COc2ccc(C)cc2[N+](=O)[O-])c(Br)c(Br)c1O
InChIInChI=1S/C18H17Br2N3O6/c1-3-28-14-7-11(16(19)17(20)18(14)25)8-21-22-15(24)9-29-13-5-4-10(2)6-12(13)23(26)27/h4-8,25H,3,9H2,1-2H3,(H,22,24)/b21-8-
InChIKeyXTUDORGATHXLOL-WNFQYIGGSA-N
XLogP4.06
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.16
LogP ≤ 54.06
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'}

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Related Compounds

N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 136755616
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 135590004
N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 135589998
2-(4-bromo-2-nitrophenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135613874
N-[(E)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 135590024
N-[(Z)-(2-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 136882181
2-(4-methyl-2-nitrophenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide
CID 1245758
2-(2,5-dimethylphenoxy)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 3854518
2-(2,4-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135644095
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7332490
2-chloro-N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 135926015
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenoxy)acetamide
CID 135644079

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide?
The IUPAC name of N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide (CID 136689283) is N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide?
The canonical SMILES for N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide is CCOc1cc(/C=N\NC(=O)COc2ccc(C)cc2[N+](=O)[O-])c(Br)c(Br)c1O.
What is the InChIKey of N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide?
The InChIKey is XTUDORGATHXLOL-WNFQYIGGSA-N. The full InChI is InChI=1S/C18H17Br2N3O6/c1-3-28-14-7-11(16(19)17(20)18(14)25)8-21-22-15(24)9-29-13-5-4-10(2)6-12(13)23(26)27/h4-8,25H,3,9H2,1-2H3,(H,22,24)/b21-8-.
What are the key properties of N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide?
N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide has a molecular weight of 531.16 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide is sourced from PubChem (CID 136689283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).