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

C9H9BrN2O4 — CID 54478585

IUPAC2-bromo-N-[(4-nitrophenoxy)methyl]acetamide
SMILESO=C(CBr)NCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9BrN2O4/c10-5-9(13)11-6-16-8-3-1-7(2-4-8)12(14)15/h1-4H,5-6H2,(H,11,13)
InChIKeyXNJDJEHKBXSUEJ-UHFFFAOYSA-N
MW289.09 g/mol
LogP1.44
Rot. Bonds5

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

2-bromo-N-[(4-nitrophenoxy)methyl]acetamide (PubChem CID 54478585) has the molecular formula C9H9BrN2O4 and a molecular weight of 289.09 g/mol. Its IUPAC name is 2-bromo-N-[(4-nitrophenoxy)methyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[(4-nitrophenoxy)methyl]acetamide
PubChem CID54478585
Molecular FormulaC9H9BrN2O4
Molecular Weight289.09 g/mol
Exact Mass287.97
IUPAC Name2-bromo-N-[(4-nitrophenoxy)methyl]acetamide
SMILESO=C(CBr)NCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9BrN2O4/c10-5-9(13)11-6-16-8-3-1-7(2-4-8)12(14)15/h1-4H,5-6H2,(H,11,13)
InChIKeyXNJDJEHKBXSUEJ-UHFFFAOYSA-N
XLogP1.44
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.09
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-methyl-1-(4-nitrophenoxy)methanamine
CID 58708535
(2-methylphenyl) N-[(4-nitrophenoxy)methyl]carbamate
CID 21397611
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
N-(6-hydroxyhexyl)-2-(4-nitrophenoxy)acetamide
CID 103919606
2-(4-nitrophenoxy)-N-(propylideneamino)acetamide
CID 4617733
2-(4-nitrophenoxy)-N-(6-oxo-1H-pyridazin-3-yl)acetamide
CID 122145951
N-(3-hydroxypropyl)-2-(4-nitrophenoxy)acetamide
CID 43391408
N-(2-acetamidoethyl)-2-(4-nitrophenoxy)acetamide
CID 41161661
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
3-(4-nitrophenoxy)propanoate
CID 6993075
2-bromo-1-[4-(4-nitrophenoxy)phenyl]ethanone
CID 87060508
3-[[2-(4-nitrophenoxy)acetyl]amino]propanamide
CID 3757561

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-nitrophenoxy)methyl]acetamide?
The IUPAC name of 2-bromo-N-[(4-nitrophenoxy)methyl]acetamide (CID 54478585) is 2-bromo-N-[(4-nitrophenoxy)methyl]acetamide.
What is the SMILES notation for 2-bromo-N-[(4-nitrophenoxy)methyl]acetamide?
The canonical SMILES for 2-bromo-N-[(4-nitrophenoxy)methyl]acetamide is O=C(CBr)NCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-bromo-N-[(4-nitrophenoxy)methyl]acetamide?
The InChIKey is XNJDJEHKBXSUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O4/c10-5-9(13)11-6-16-8-3-1-7(2-4-8)12(14)15/h1-4H,5-6H2,(H,11,13).
What are the key properties of 2-bromo-N-[(4-nitrophenoxy)methyl]acetamide?
2-bromo-N-[(4-nitrophenoxy)methyl]acetamide has a molecular weight of 289.09 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-nitrophenoxy)methyl]acetamide is sourced from PubChem (CID 54478585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).