2-(4-bromo-2-nitrophenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

C16H11BrN4O8 — CID 2179743

IUPAC2-(4-bromo-2-nitrophenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESO=C(COc1ccc(Br)cc1[N+](=O)[O-])NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H11BrN4O8/c17-10-1-2-13(12(4-10)21(25)26)27-7-16(22)19-18-6-9-3-14-15(29-8-28-14)5-11(9)20(23)24/h1-6H,7-8H2,(H,19,22)
InChIKeyMOWZGDLJWYYMIP-UHFFFAOYSA-N
MW467.19 g/mol
LogP2.52
Rot. Bonds7

About 2-(4-bromo-2-nitrophenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

2-(4-bromo-2-nitrophenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (PubChem CID 2179743) has the molecular formula C16H11BrN4O8 and a molecular weight of 467.19 g/mol. Its IUPAC name is 2-(4-bromo-2-nitrophenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-nitrophenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
PubChem CID2179743
Molecular FormulaC16H11BrN4O8
Molecular Weight467.19 g/mol
Exact Mass465.98
IUPAC Name2-(4-bromo-2-nitrophenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESO=C(COc1ccc(Br)cc1[N+](=O)[O-])NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H11BrN4O8/c17-10-1-2-13(12(4-10)21(25)26)27-7-16(22)19-18-6-9-3-14-15(29-8-28-14)5-11(9)20(23)24/h1-6H,7-8H2,(H,19,22)
InChIKeyMOWZGDLJWYYMIP-UHFFFAOYSA-N
XLogP2.52
TPSA155.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.19
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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

2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 3944141
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide
CID 759290
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 19165657
2-(4-bromo-2-nitrophenoxy)-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
CID 41270248
2-(4-bromo-2-nitrophenoxy)-N-[(Z)-(2-hydroxy-5-iodophenyl)methylideneamino]acetamide
CID 136802325
2-(4-bromo-2-nitrophenoxy)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1381696
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
2-(2-bromo-4-nitrophenoxy)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 1165409
2-(4-bromo-2-nitrophenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135613874
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-thiophen-2-ylacetamide
CID 6871748
[4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6065706
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136757938

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitrophenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-2-nitrophenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (CID 2179743) is 2-(4-bromo-2-nitrophenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-2-nitrophenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-2-nitrophenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is O=C(COc1ccc(Br)cc1[N+](=O)[O-])NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 2-(4-bromo-2-nitrophenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The InChIKey is MOWZGDLJWYYMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4O8/c17-10-1-2-13(12(4-10)21(25)26)27-7-16(22)19-18-6-9-3-14-15(29-8-28-14)5-11(9)20(23)24/h1-6H,7-8H2,(H,19,22).
What are the key properties of 2-(4-bromo-2-nitrophenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
2-(4-bromo-2-nitrophenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide has a molecular weight of 467.19 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-nitrophenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is sourced from PubChem (CID 2179743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).