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

C15H10BrClIN3O5 — CID 135628792

IUPACN-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1[N+](=O)[O-])N/N=C/c1cc(Br)cc(I)c1O
InChIInChI=1S/C15H10BrClIN3O5/c16-9-3-8(15(23)11(18)4-9)6-19-20-14(22)7-26-13-2-1-10(17)5-12(13)21(24)25/h1-6,23H,7H2,(H,20,22)/b19-6+
InChIKeyVOHIQHKWRVRCAK-KPSZGOFPSA-N
MW554.52 g/mol
LogP3.85
Rot. Bonds6

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

N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide (PubChem CID 135628792) has the molecular formula C15H10BrClIN3O5 and a molecular weight of 554.52 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide
PubChem CID135628792
Molecular FormulaC15H10BrClIN3O5
Molecular Weight554.52 g/mol
Exact Mass552.85
IUPAC NameN-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1[N+](=O)[O-])N/N=C/c1cc(Br)cc(I)c1O
InChIInChI=1S/C15H10BrClIN3O5/c16-9-3-8(15(23)11(18)4-9)6-19-20-14(22)7-26-13-2-1-10(17)5-12(13)21(24)25/h1-6,23H,7H2,(H,20,22)/b19-6+
InChIKeyVOHIQHKWRVRCAK-KPSZGOFPSA-N
XLogP3.85
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.52
LogP ≤ 53.85
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': 'iodine', '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-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 136909116
2-(4-bromo-2-nitrophenoxy)-N-[(Z)-(2-hydroxy-5-iodophenyl)methylideneamino]acetamide
CID 136802325
N-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide
CID 1349656
2-(2,4-dichlorophenoxy)-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 135479458
2-(2-bromo-4-chlorophenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 4925945
N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 136695896
2-(4-bromo-2-nitrophenoxy)-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
CID 41270248
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2,5-dichlorophenoxy)acetamide
CID 135613894
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 135578991
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 135783800
2-(2,4-dichlorophenoxy)-N-[(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
CID 1246133
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenoxy)acetamide
CID 135644079

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide (CID 135628792) is N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide is O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N/N=C/c1cc(Br)cc(I)c1O.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide?
The InChIKey is VOHIQHKWRVRCAK-KPSZGOFPSA-N. The full InChI is InChI=1S/C15H10BrClIN3O5/c16-9-3-8(15(23)11(18)4-9)6-19-20-14(22)7-26-13-2-1-10(17)5-12(13)21(24)25/h1-6,23H,7H2,(H,20,22)/b19-6+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide?
N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide has a molecular weight of 554.52 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide is sourced from PubChem (CID 135628792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).