(4-bromo-2-nitrophenyl) ethaneperoxoate

C8H6BrNO5 — CID 87725155

IUPAC(4-bromo-2-nitrophenyl) ethaneperoxoate
SMILESCC(=O)OOc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6BrNO5/c1-5(11)14-15-8-3-2-6(9)4-7(8)10(12)13/h2-4H,1H3
InChIKeyUMPXOOBLVPLCRV-UHFFFAOYSA-N
MW276.04 g/mol
LogP2.21
Rot. Bonds3

About (4-bromo-2-nitrophenyl) ethaneperoxoate

(4-bromo-2-nitrophenyl) ethaneperoxoate (PubChem CID 87725155) has the molecular formula C8H6BrNO5 and a molecular weight of 276.04 g/mol. Its IUPAC name is (4-bromo-2-nitrophenyl) ethaneperoxoate.

Molecular Properties

Compound Name(4-bromo-2-nitrophenyl) ethaneperoxoate
PubChem CID87725155
Molecular FormulaC8H6BrNO5
Molecular Weight276.04 g/mol
Exact Mass274.94
IUPAC Name(4-bromo-2-nitrophenyl) ethaneperoxoate
SMILESCC(=O)OOc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6BrNO5/c1-5(11)14-15-8-3-2-6(9)4-7(8)10(12)13/h2-4H,1H3
InChIKeyUMPXOOBLVPLCRV-UHFFFAOYSA-N
XLogP2.21
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.04
LogP ≤ 52.21
H-Bond Donors ≤ 50
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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-nitro-1-propoxybenzene
CID 61373992
4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene
CID 103907582
1-(4-bromo-2-nitrophenyl)ethyl acetate
CID 174400774
3-(4-bromo-2-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622372
1-[2-(4-bromo-2-nitrophenoxy)-6-fluorophenyl]ethanone
CID 65431859
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone
CID 82955573
2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene
CID 107724090
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-nitropyridine
CID 65430932
methyl 2-(4-bromo-2-nitrophenoxy)but-3-enoate
CID 114242357
methyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate
CID 160555576
4-bromo-1-cyclobutyloxy-2-nitrobenzene
CID 62141791

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-nitrophenyl) ethaneperoxoate?
The IUPAC name of (4-bromo-2-nitrophenyl) ethaneperoxoate (CID 87725155) is (4-bromo-2-nitrophenyl) ethaneperoxoate.
What is the SMILES notation for (4-bromo-2-nitrophenyl) ethaneperoxoate?
The canonical SMILES for (4-bromo-2-nitrophenyl) ethaneperoxoate is CC(=O)OOc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of (4-bromo-2-nitrophenyl) ethaneperoxoate?
The InChIKey is UMPXOOBLVPLCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO5/c1-5(11)14-15-8-3-2-6(9)4-7(8)10(12)13/h2-4H,1H3.
What are the key properties of (4-bromo-2-nitrophenyl) ethaneperoxoate?
(4-bromo-2-nitrophenyl) ethaneperoxoate has a molecular weight of 276.04 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-nitrophenyl) ethaneperoxoate is sourced from PubChem (CID 87725155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).