N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide

C15H10Br3N3O5 — CID 5333801

IUPACN-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
SMILESO=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H10Br3N3O5/c16-9-4-11(17)15(12(18)5-9)26-7-14(23)20-19-6-8-3-10(22)1-2-13(8)21(24)25/h1-6,22H,7H2,(H,20,23)/b19-6+
InChIKeyMMIAATIZRPKPPQ-KPSZGOFPSA-N
MW551.97 g/mol
LogP4.12
Rot. Bonds6

About N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide

N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide (PubChem CID 5333801) has the molecular formula C15H10Br3N3O5 and a molecular weight of 551.97 g/mol. Its IUPAC name is N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
PubChem CID5333801
Molecular FormulaC15H10Br3N3O5
Molecular Weight551.97 g/mol
Exact Mass548.82
IUPAC NameN-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
SMILESO=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H10Br3N3O5/c16-9-4-11(17)15(12(18)5-9)26-7-14(23)20-19-6-8-3-10(22)1-2-13(8)21(24)25/h1-6,22H,7H2,(H,20,23)/b19-6+
InChIKeyMMIAATIZRPKPPQ-KPSZGOFPSA-N
XLogP4.12
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.97
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?
The IUPAC name of N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide (CID 5333801) is N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide.
What is the SMILES notation for N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?
The canonical SMILES for N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide is O=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?
The InChIKey is MMIAATIZRPKPPQ-KPSZGOFPSA-N. The full InChI is InChI=1S/C15H10Br3N3O5/c16-9-4-11(17)15(12(18)5-9)26-7-14(23)20-19-6-8-3-10(22)1-2-13(8)21(24)25/h1-6,22H,7H2,(H,20,23)/b19-6+.
What are the key properties of N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?
N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide has a molecular weight of 551.97 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide is sourced from PubChem (CID 5333801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).