N-(2-bromo-4-nitrophenyl)-2-(3-methylazetidin-3-yl)oxyacetamide

C12H14BrN3O4 — CID 102655824

IUPACN-(2-bromo-4-nitrophenyl)-2-(3-methylazetidin-3-yl)oxyacetamide
SMILESCC1(OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)CNC1
InChIInChI=1S/C12H14BrN3O4/c1-12(6-14-7-12)20-5-11(17)15-10-3-2-8(16(18)19)4-9(10)13/h2-4,14H,5-7H2,1H3,(H,15,17)
InChIKeyWOQJJCZEQZZXSO-UHFFFAOYSA-N
MW344.17 g/mol
LogP1.67
Rot. Bonds5

About N-(2-bromo-4-nitrophenyl)-2-(3-methylazetidin-3-yl)oxyacetamide

N-(2-bromo-4-nitrophenyl)-2-(3-methylazetidin-3-yl)oxyacetamide (PubChem CID 102655824) has the molecular formula C12H14BrN3O4 and a molecular weight of 344.17 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-2-(3-methylazetidin-3-yl)oxyacetamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-2-(3-methylazetidin-3-yl)oxyacetamide
PubChem CID102655824
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC NameN-(2-bromo-4-nitrophenyl)-2-(3-methylazetidin-3-yl)oxyacetamide
SMILESCC1(OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)CNC1
InChIInChI=1S/C12H14BrN3O4/c1-12(6-14-7-12)20-5-11(17)15-10-3-2-8(16(18)19)4-9(10)13/h2-4,14H,5-7H2,1H3,(H,15,17)
InChIKeyWOQJJCZEQZZXSO-UHFFFAOYSA-N
XLogP1.67
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylazetidin-3-yl)oxy-N-(2-methyl-4-nitrophenyl)acetamide
CID 102655811
N-(2-bromo-4-nitrophenyl)-2-(3,5-dimethylphenoxy)acetamide
CID 19173082
N-(2-bromo-4-nitrophenyl)-2-(2-formyl-4-nitrophenoxy)acetamide
CID 34743716
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
2-(3-methylazetidin-3-yl)oxy-N-(4-methyl-3-nitrophenyl)acetamide
CID 102610693
N-(2-bromo-4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 2791139
N-(4-bromo-5-fluoro-2-methylphenyl)-2-(3-methylazetidin-3-yl)oxyacetamide
CID 102656627
N-(2-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide
CID 63121705
3-amino-N-(2-bromo-4-nitrophenyl)butanamide
CID 60841229
N-(2-bromo-4-nitrophenyl)-3-methylpiperidine-3-carboxamide
CID 63130791
N-(3-bromophenyl)-2-(3-methylazetidin-3-yl)oxyacetamide
CID 83066087
N-(2-bromo-4-nitrophenyl)-2-[butyl(methyl)amino]acetamide
CID 31477713

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-2-(3-methylazetidin-3-yl)oxyacetamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-2-(3-methylazetidin-3-yl)oxyacetamide (CID 102655824) is N-(2-bromo-4-nitrophenyl)-2-(3-methylazetidin-3-yl)oxyacetamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-2-(3-methylazetidin-3-yl)oxyacetamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-2-(3-methylazetidin-3-yl)oxyacetamide is CC1(OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)CNC1.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-2-(3-methylazetidin-3-yl)oxyacetamide?
The InChIKey is WOQJJCZEQZZXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4/c1-12(6-14-7-12)20-5-11(17)15-10-3-2-8(16(18)19)4-9(10)13/h2-4,14H,5-7H2,1H3,(H,15,17).
What are the key properties of N-(2-bromo-4-nitrophenyl)-2-(3-methylazetidin-3-yl)oxyacetamide?
N-(2-bromo-4-nitrophenyl)-2-(3-methylazetidin-3-yl)oxyacetamide has a molecular weight of 344.17 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-2-(3-methylazetidin-3-yl)oxyacetamide is sourced from PubChem (CID 102655824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).