N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide

C16H13BrFN3O4 — CID 3248151

IUPACN-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
SMILESCc1ccc(OCC(=O)NN=Cc2ccc(F)c(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13BrFN3O4/c1-10-2-5-15(14(6-10)21(23)24)25-9-16(22)20-19-8-11-3-4-13(18)12(17)7-11/h2-8H,9H2,1H3,(H,20,22)
InChIKeyUMSWTUFSGUWSKG-UHFFFAOYSA-N
MW410.20 g/mol
LogP3.33
Rot. Bonds6

About N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide

N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide (PubChem CID 3248151) has the molecular formula C16H13BrFN3O4 and a molecular weight of 410.20 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
PubChem CID3248151
Molecular FormulaC16H13BrFN3O4
Molecular Weight410.20 g/mol
Exact Mass409.01
IUPAC NameN-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
SMILESCc1ccc(OCC(=O)NN=Cc2ccc(F)c(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13BrFN3O4/c1-10-2-5-15(14(6-10)21(23)24)25-9-16(22)20-19-8-11-3-4-13(18)12(17)7-11/h2-8H,9H2,1H3,(H,20,22)
InChIKeyUMSWTUFSGUWSKG-UHFFFAOYSA-N
XLogP3.33
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.20
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(4-hydroxy-3-nitrophenyl)methylidene]-2-(2-nitrophenoxy)acetohydrazide
CID 135439703
N'-[(E)-(4-hydroxyphenyl)methylidene]-2-(2-nitrophenoxy)acetohydrazide
CID 135401376
N'-[(1Z)-(4-hydroxy-3-nitrophenyl)methylene]-2-(4-methyl-2-nitrophenoxy)acetohydrazide
CID 135472784
2-(4-Bromophenoxy)-N'-(4-nitrobenzylidene)acetohydrazide
CID 9564327
2-(2-Methoxyphenoxy)-N'-(3-nitrobenzylidene)acetohydrazide
CID 6870858
2-(4-Methyl-2-nitrophenoxy)-N'-[(Z)-(4-methylphenyl)methylidene]acetohydrazide
CID 5393383
2-(4-methyl-2-nitrophenoxy)-N'-[(E)-phenylmethylidene]acetohydrazide
CID 9690221
N'-[(Z)-(4-Hydroxyphenyl)methylidene]-2-(4-methyl-2-nitrophenoxy)acetohydrazide
CID 135439742
N'-[(E)-(2-fluoro-5-nitrophenyl)methylidene]-2-(4-methylphenoxy)acetohydrazide
CID 9580054
2-(4-Bromophenoxy)-N'-(3-nitrobenzylidene)propanohydrazide
CID 5334904
2-(3-Methylphenoxy)-N'-(3-nitrobenzylidene)acetohydrazide
CID 5404948
2-(4-Methylphenoxy)-N'-(4-nitrobenzylidene)acetohydrazide
CID 6893382

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide (CID 3248151) is N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide is Cc1ccc(OCC(=O)NN=Cc2ccc(F)c(Br)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide?
The InChIKey is UMSWTUFSGUWSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3O4/c1-10-2-5-15(14(6-10)21(23)24)25-9-16(22)20-19-8-11-3-4-13(18)12(17)7-11/h2-8H,9H2,1H3,(H,20,22).
What are the key properties of N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide?
N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide has a molecular weight of 410.20 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide is sourced from PubChem (CID 3248151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).