2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide

C16H13BrN4O8 — CID 135420094

IUPAC2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
SMILESCOc1cc(Br)ccc1OCC(=O)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H13BrN4O8/c1-28-14-5-10(17)2-3-13(14)29-8-15(22)19-18-7-9-4-11(20(24)25)6-12(16(9)23)21(26)27/h2-7,23H,8H2,1H3,(H,19,22)/b18-7+
InChIKeyKWFWURFAKOZNQR-CNHKJKLMSA-N
MW469.20 g/mol
LogP2.51
Rot. Bonds8

About 2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide

2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide (PubChem CID 135420094) has the molecular formula C16H13BrN4O8 and a molecular weight of 469.20 g/mol. Its IUPAC name is 2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
PubChem CID135420094
Molecular FormulaC16H13BrN4O8
Molecular Weight469.20 g/mol
Exact Mass467.99
IUPAC Name2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
SMILESCOc1cc(Br)ccc1OCC(=O)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H13BrN4O8/c1-28-14-5-10(17)2-3-13(14)29-8-15(22)19-18-7-9-4-11(20(24)25)6-12(16(9)23)21(26)27/h2-7,23H,8H2,1H3,(H,19,22)/b18-7+
InChIKeyKWFWURFAKOZNQR-CNHKJKLMSA-N
XLogP2.51
TPSA166.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.20
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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
2-(2,4-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135644095
2-(4-bromo-2-methoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 1246272
2-(4-bromo-2-nitrophenoxy)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1381696
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 135504212
N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide
CID 136720690
N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxy-4,6-dinitrophenoxy)acetamide
CID 3340138
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-bromo-4-nitrophenoxy)acetamide
CID 135643548
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 135827890
2-(2-cyanophenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135419880
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 136800675
2-(4-tert-butylphenoxy)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 3097879

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide (CID 135420094) is 2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide is COc1cc(Br)ccc1OCC(=O)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide?
The InChIKey is KWFWURFAKOZNQR-CNHKJKLMSA-N. The full InChI is InChI=1S/C16H13BrN4O8/c1-28-14-5-10(17)2-3-13(14)29-8-15(22)19-18-7-9-4-11(20(24)25)6-12(16(9)23)21(26)27/h2-7,23H,8H2,1H3,(H,19,22)/b18-7+.
What are the key properties of 2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide?
2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide has a molecular weight of 469.20 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135420094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).