2-(4-bromo-2-nitrophenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide

C17H15BrN4O8 — CID 135613874

IUPAC2-(4-bromo-2-nitrophenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)COc2ccc(Br)cc2[N+](=O)[O-])c1O
InChIInChI=1S/C17H15BrN4O8/c1-2-29-15-7-12(21(25)26)5-10(17(15)24)8-19-20-16(23)9-30-14-4-3-11(18)6-13(14)22(27)28/h3-8,24H,2,9H2,1H3,(H,20,23)/b19-8+
InChIKeyLMKFGBILNYBYSR-UFWORHAWSA-N
MW483.23 g/mol
LogP2.90
Rot. Bonds9

About 2-(4-bromo-2-nitrophenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide

2-(4-bromo-2-nitrophenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 135613874) has the molecular formula C17H15BrN4O8 and a molecular weight of 483.23 g/mol. Its IUPAC name is 2-(4-bromo-2-nitrophenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-nitrophenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID135613874
Molecular FormulaC17H15BrN4O8
Molecular Weight483.23 g/mol
Exact Mass482.01
IUPAC Name2-(4-bromo-2-nitrophenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)COc2ccc(Br)cc2[N+](=O)[O-])c1O
InChIInChI=1S/C17H15BrN4O8/c1-2-29-15-7-12(21(25)26)5-10(17(15)24)8-19-20-16(23)9-30-14-4-3-11(18)6-13(14)22(27)28/h3-8,24H,2,9H2,1H3,(H,20,23)/b19-8+
InChIKeyLMKFGBILNYBYSR-UFWORHAWSA-N
XLogP2.90
TPSA166.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.23
LogP ≤ 52.90
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-methoxyphenoxy)-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135420094
2-(2,5-dimethylphenoxy)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 3854518
2-(4-bromo-2-nitrophenoxy)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1381696
N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 136689283
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590230
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
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 135643368
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 135590004
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-bromo-4-nitrophenoxy)acetamide
CID 135643548
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 136755616
2-(2,4-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135644095

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitrophenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-2-nitrophenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (CID 135613874) is 2-(4-bromo-2-nitrophenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-2-nitrophenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-2-nitrophenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is CCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)COc2ccc(Br)cc2[N+](=O)[O-])c1O.
What is the InChIKey of 2-(4-bromo-2-nitrophenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is LMKFGBILNYBYSR-UFWORHAWSA-N. The full InChI is InChI=1S/C17H15BrN4O8/c1-2-29-15-7-12(21(25)26)5-10(17(15)24)8-19-20-16(23)9-30-14-4-3-11(18)6-13(14)22(27)28/h3-8,24H,2,9H2,1H3,(H,20,23)/b19-8+.
What are the key properties of 2-(4-bromo-2-nitrophenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
2-(4-bromo-2-nitrophenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 483.23 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-nitrophenoxy)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135613874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).