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

C15H14BrN3O5 — CID 28628696

IUPAC2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
SMILESCc1cc(C)c(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c(Br)c1
InChIInChI=1S/C15H14BrN3O5/c1-9-5-10(2)15(12(16)6-9)23-8-13(20)18-17-7-11-3-4-14(24-11)19(21)22/h3-7H,8H2,1-2H3,(H,18,20)/b17-7+
InChIKeyWUSFYFAGYHQUGV-REZTVBANSA-N
MW396.20 g/mol
LogP3.10
Rot. Bonds6

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

2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide (PubChem CID 28628696) has the molecular formula C15H14BrN3O5 and a molecular weight of 396.20 g/mol. Its IUPAC name is 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
PubChem CID28628696
Molecular FormulaC15H14BrN3O5
Molecular Weight396.20 g/mol
Exact Mass395.01
IUPAC Name2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
SMILESCc1cc(C)c(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c(Br)c1
InChIInChI=1S/C15H14BrN3O5/c1-9-5-10(2)15(12(16)6-9)23-8-13(20)18-17-7-11-3-4-14(24-11)19(21)22/h3-7H,8H2,1-2H3,(H,18,20)/b17-7+
InChIKeyWUSFYFAGYHQUGV-REZTVBANSA-N
XLogP3.10
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.20
LogP ≤ 53.10
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

N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 6885676
2-(2,6-dibromo-4-methylphenoxy)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 3398773
2-(2,6-dibromo-4-methylphenoxy)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 56693829
2-(2,4-dibromophenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 5089749
2-(2,6-dimethyl-4-nitrophenoxy)-N-[(5-methylfuran-2-yl)methylideneamino]acetamide
CID 834047
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
CID 135884101
2-(2-bromo-4,6-dimethylphenoxy)-N-(pyridin-4-ylmethylideneamino)acetamide
CID 28628688
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenoxyacetamide
CID 6322955
2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 5441243
2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 833741
N-[(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 3609120
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]acetamide
CID 135716591

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide (CID 28628696) is 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide is Cc1cc(C)c(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide?
The InChIKey is WUSFYFAGYHQUGV-REZTVBANSA-N. The full InChI is InChI=1S/C15H14BrN3O5/c1-9-5-10(2)15(12(16)6-9)23-8-13(20)18-17-7-11-3-4-14(24-11)19(21)22/h3-7H,8H2,1-2H3,(H,18,20)/b17-7+.
What are the key properties of 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide?
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide has a molecular weight of 396.20 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 28628696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).