N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide

C13H8Br3N3O5 — CID 6885676

IUPACN-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
SMILESO=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H8Br3N3O5/c14-7-3-9(15)13(10(16)4-7)23-6-11(20)18-17-5-8-1-2-12(24-8)19(21)22/h1-5H,6H2,(H,18,20)/b17-5+
InChIKeyIPKFEMKIJBXFJN-YAXRCOADSA-N
MW525.94 g/mol
LogP4.00
Rot. Bonds6

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

N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide (PubChem CID 6885676) has the molecular formula C13H8Br3N3O5 and a molecular weight of 525.94 g/mol. Its IUPAC name is N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
PubChem CID6885676
Molecular FormulaC13H8Br3N3O5
Molecular Weight525.94 g/mol
Exact Mass522.80
IUPAC NameN-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
SMILESO=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H8Br3N3O5/c14-7-3-9(15)13(10(16)4-7)23-6-11(20)18-17-5-8-1-2-12(24-8)19(21)22/h1-5H,6H2,(H,18,20)/b17-5+
InChIKeyIPKFEMKIJBXFJN-YAXRCOADSA-N
XLogP4.00
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.94
LogP ≤ 54.00
H-Bond Donors ≤ 51
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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Related Compounds

2-(2,4-dibromophenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 5089749
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 28628696
5-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 4556494
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 99654874
N-[(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 3609120
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenoxyacetamide
CID 6322955
2-(2,6-dibromo-4-methylphenoxy)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 3398773
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 3823669
2-(2,6-dibromo-4-methylphenoxy)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 56693829
2-(2-fluorophenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 6911035
2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 833741
2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 5441243

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?
The IUPAC name of N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide (CID 6885676) is N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide.
What is the SMILES notation for N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?
The canonical SMILES for N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide is O=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?
The InChIKey is IPKFEMKIJBXFJN-YAXRCOADSA-N. The full InChI is InChI=1S/C13H8Br3N3O5/c14-7-3-9(15)13(10(16)4-7)23-6-11(20)18-17-5-8-1-2-12(24-8)19(21)22/h1-5H,6H2,(H,18,20)/b17-5+.
What are the key properties of N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide has a molecular weight of 525.94 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide is sourced from PubChem (CID 6885676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).