2-(4-bromo-2-nitrophenoxy)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C16H14BrN3O6 — CID 1381696

IUPAC2-(4-bromo-2-nitrophenoxy)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(C=NNC(=O)COc2ccc(Br)cc2[N+](=O)[O-])c1O
InChIInChI=1S/C16H14BrN3O6/c1-25-14-4-2-3-10(16(14)22)8-18-19-15(21)9-26-13-6-5-11(17)7-12(13)20(23)24/h2-8,22H,9H2,1H3,(H,19,21)
InChIKeyITQDKUUWOPPKGZ-UHFFFAOYSA-N
MW424.21 g/mol
LogP2.60
Rot. Bonds7

About 2-(4-bromo-2-nitrophenoxy)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-(4-bromo-2-nitrophenoxy)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 1381696) has the molecular formula C16H14BrN3O6 and a molecular weight of 424.21 g/mol. Its IUPAC name is 2-(4-bromo-2-nitrophenoxy)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-nitrophenoxy)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID1381696
Molecular FormulaC16H14BrN3O6
Molecular Weight424.21 g/mol
Exact Mass423.01
IUPAC Name2-(4-bromo-2-nitrophenoxy)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(C=NNC(=O)COc2ccc(Br)cc2[N+](=O)[O-])c1O
InChIInChI=1S/C16H14BrN3O6/c1-25-14-4-2-3-10(16(14)22)8-18-19-15(21)9-26-13-6-5-11(17)7-12(13)20(23)24/h2-8,22H,9H2,1H3,(H,19,21)
InChIKeyITQDKUUWOPPKGZ-UHFFFAOYSA-N
XLogP2.60
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.21
LogP ≤ 52.60
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

2-(4-bromo-2-nitrophenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135613874
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 135590004
2-(4-bromophenoxy)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135560371
2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135420094
2-(4-bromo-2-nitrophenoxy)-N-[(Z)-(2-hydroxy-5-iodophenyl)methylideneamino]acetamide
CID 136802325
2-(4-bromo-2-nitrophenoxy)-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
CID 41270248
2-(4-bromo-2-nitrophenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 2179743
2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135899617
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136757938
2-(2,3-dichlorophenoxy)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136808297
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136773662
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-nitroacetamide
CID 135645954

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitrophenoxy)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-2-nitrophenoxy)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 1381696) is 2-(4-bromo-2-nitrophenoxy)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-2-nitrophenoxy)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-2-nitrophenoxy)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cccc(C=NNC(=O)COc2ccc(Br)cc2[N+](=O)[O-])c1O.
What is the InChIKey of 2-(4-bromo-2-nitrophenoxy)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is ITQDKUUWOPPKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O6/c1-25-14-4-2-3-10(16(14)22)8-18-19-15(21)9-26-13-6-5-11(17)7-12(13)20(23)24/h2-8,22H,9H2,1H3,(H,19,21).
What are the key properties of 2-(4-bromo-2-nitrophenoxy)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
2-(4-bromo-2-nitrophenoxy)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 424.21 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-nitrophenoxy)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 1381696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).