2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium

C6H5BrN2O3 — CID 616096

IUPAC2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium
SMILESCc1c[n+]([O-])c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C6H5BrN2O3/c1-4-3-8(10)6(7)2-5(4)9(11)12/h2-3H,1H3
InChIKeyLUUOUEOEHQBXSX-UHFFFAOYSA-N
MW233.02 g/mol
LogP1.30
Rot. Bonds1

About 2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium

2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium (PubChem CID 616096) has the molecular formula C6H5BrN2O3 and a molecular weight of 233.02 g/mol. Its IUPAC name is 2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium
PubChem CID616096
Molecular FormulaC6H5BrN2O3
Molecular Weight233.02 g/mol
Exact Mass231.95
IUPAC Name2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium
SMILESCc1c[n+]([O-])c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C6H5BrN2O3/c1-4-3-8(10)6(7)2-5(4)9(11)12/h2-3H,1H3
InChIKeyLUUOUEOEHQBXSX-UHFFFAOYSA-N
XLogP1.30
TPSA70.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.02
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium?
The IUPAC name of 2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium (CID 616096) is 2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium?
The canonical SMILES for 2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium is Cc1c[n+]([O-])c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium?
The InChIKey is LUUOUEOEHQBXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O3/c1-4-3-8(10)6(7)2-5(4)9(11)12/h2-3H,1H3.
What are the key properties of 2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium?
2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium has a molecular weight of 233.02 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium is sourced from PubChem (CID 616096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).