2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide

C15H10Br3N3O6 — CID 3714973

IUPAC2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1Br)NN=Cc1cc(Br)c(O)c(O)c1Br
InChIInChI=1S/C15H10Br3N3O6/c16-9-4-8(21(25)26)1-2-11(9)27-6-12(22)20-19-5-7-3-10(17)14(23)15(24)13(7)18/h1-5,23-24H,6H2,(H,20,22)
InChIKeyWRIIVPYKOSLYGO-UHFFFAOYSA-N
MW567.97 g/mol
LogP3.82
Rot. Bonds6

About 2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide

2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide (PubChem CID 3714973) has the molecular formula C15H10Br3N3O6 and a molecular weight of 567.97 g/mol. Its IUPAC name is 2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide
PubChem CID3714973
Molecular FormulaC15H10Br3N3O6
Molecular Weight567.97 g/mol
Exact Mass564.81
IUPAC Name2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1Br)NN=Cc1cc(Br)c(O)c(O)c1Br
InChIInChI=1S/C15H10Br3N3O6/c16-9-4-8(21(25)26)1-2-11(9)27-6-12(22)20-19-5-7-3-10(17)14(23)15(24)13(7)18/h1-5,23-24H,6H2,(H,20,22)
InChIKeyWRIIVPYKOSLYGO-UHFFFAOYSA-N
XLogP3.82
TPSA134.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.97
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-bromo-4-nitrophenoxy)acetamide
CID 135643548
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2,5-dichlorophenoxy)acetamide
CID 135613894
2-(2-bromo-4-nitrophenoxy)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 1165409
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 1367251
2-(2-bromo-4-nitrophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 1165506
2-(2-bromo-4-methylphenoxy)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6875539
[4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6157941
2-(4-bromophenoxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135560373
N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 5089183
2-(2,4-dichlorophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135827964
[4-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6250640
2-(2-bromo-4-nitrophenoxy)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 46502473

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide (CID 3714973) is 2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide is O=C(COc1ccc([N+](=O)[O-])cc1Br)NN=Cc1cc(Br)c(O)c(O)c1Br.
What is the InChIKey of 2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide?
The InChIKey is WRIIVPYKOSLYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br3N3O6/c16-9-4-8(21(25)26)1-2-11(9)27-6-12(22)20-19-5-7-3-10(17)14(23)15(24)13(7)18/h1-5,23-24H,6H2,(H,20,22).
What are the key properties of 2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide?
2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide has a molecular weight of 567.97 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 3714973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).