N-(4-bromo-3,5-dimethylphenyl)-N-oxidohydroxylamine

C8H9BrNO2- — CID 163605068

IUPACN-(4-bromo-3,5-dimethylphenyl)-N-oxidohydroxylamine
SMILESCc1cc(N([O-])O)cc(C)c1Br
InChIInChI=1S/C8H9BrNO2/c1-5-3-7(10(11)12)4-6(2)8(5)9/h3-4,11H,1-2H3/q-1
InChIKeyDSIHLSCYSZIKGB-UHFFFAOYSA-N
MW231.07 g/mol
LogP2.76
Rot. Bonds1

About N-(4-bromo-3,5-dimethylphenyl)-N-oxidohydroxylamine

N-(4-bromo-3,5-dimethylphenyl)-N-oxidohydroxylamine (PubChem CID 163605068) has the molecular formula C8H9BrNO2- and a molecular weight of 231.07 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethylphenyl)-N-oxidohydroxylamine.

Molecular Properties

Compound NameN-(4-bromo-3,5-dimethylphenyl)-N-oxidohydroxylamine
PubChem CID163605068
Molecular FormulaC8H9BrNO2-
Molecular Weight231.07 g/mol
Exact Mass229.98
IUPAC NameN-(4-bromo-3,5-dimethylphenyl)-N-oxidohydroxylamine
SMILESCc1cc(N([O-])O)cc(C)c1Br
InChIInChI=1S/C8H9BrNO2/c1-5-3-7(10(11)12)4-6(2)8(5)9/h3-4,11H,1-2H3/q-1
InChIKeyDSIHLSCYSZIKGB-UHFFFAOYSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.07
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-N-oxidohydroxylamine?
The IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-N-oxidohydroxylamine (CID 163605068) is N-(4-bromo-3,5-dimethylphenyl)-N-oxidohydroxylamine.
What is the SMILES notation for N-(4-bromo-3,5-dimethylphenyl)-N-oxidohydroxylamine?
The canonical SMILES for N-(4-bromo-3,5-dimethylphenyl)-N-oxidohydroxylamine is Cc1cc(N([O-])O)cc(C)c1Br.
What is the InChIKey of N-(4-bromo-3,5-dimethylphenyl)-N-oxidohydroxylamine?
The InChIKey is DSIHLSCYSZIKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrNO2/c1-5-3-7(10(11)12)4-6(2)8(5)9/h3-4,11H,1-2H3/q-1.
What are the key properties of N-(4-bromo-3,5-dimethylphenyl)-N-oxidohydroxylamine?
N-(4-bromo-3,5-dimethylphenyl)-N-oxidohydroxylamine has a molecular weight of 231.07 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3,5-dimethylphenyl)-N-oxidohydroxylamine is sourced from PubChem (CID 163605068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).