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

C15H11Br2N3O5 — CID 1367251

IUPACN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)NN=Cc1cc(Br)cc(Br)c1O
InChIInChI=1S/C15H11Br2N3O5/c16-10-5-9(15(22)13(17)6-10)7-18-19-14(21)8-25-12-3-1-11(2-4-12)20(23)24/h1-7,22H,8H2,(H,19,21)
InChIKeyTVXRLMBUEWLDBL-UHFFFAOYSA-N
MW473.08 g/mol
LogP3.35
Rot. Bonds6

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

N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide (PubChem CID 1367251) has the molecular formula C15H11Br2N3O5 and a molecular weight of 473.08 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
PubChem CID1367251
Molecular FormulaC15H11Br2N3O5
Molecular Weight473.08 g/mol
Exact Mass470.91
IUPAC NameN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)NN=Cc1cc(Br)cc(Br)c1O
InChIInChI=1S/C15H11Br2N3O5/c16-10-5-9(15(22)13(17)6-10)7-18-19-14(21)8-25-12-3-1-11(2-4-12)20(23)24/h1-7,22H,8H2,(H,19,21)
InChIKeyTVXRLMBUEWLDBL-UHFFFAOYSA-N
XLogP3.35
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.08
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 135589181
2-(4-bromophenoxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135560373
2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 4235876
2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 2247166
N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 5089183
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-bromo-4-nitrophenoxy)acetamide
CID 135643548
2-(4-nitrophenoxy)-N-[[4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3514578
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135579298
2-(4-butan-2-ylphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135644121
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135905897
2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 3714973
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 135504212

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide (CID 1367251) is N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide is O=C(COc1ccc([N+](=O)[O-])cc1)NN=Cc1cc(Br)cc(Br)c1O.
What is the InChIKey of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide?
The InChIKey is TVXRLMBUEWLDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2N3O5/c16-10-5-9(15(22)13(17)6-10)7-18-19-14(21)8-25-12-3-1-11(2-4-12)20(23)24/h1-7,22H,8H2,(H,19,21).
What are the key properties of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide?
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide has a molecular weight of 473.08 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 1367251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).