2-bromo-3-methoxy-4-nitro-1-oxidopyridin-1-ium

C6H5BrN2O4 — CID 119098656

IUPAC2-bromo-3-methoxy-4-nitro-1-oxidopyridin-1-ium
SMILESCOc1c([N+](=O)[O-])cc[n+]([O-])c1Br
InChIInChI=1S/C6H5BrN2O4/c1-13-5-4(9(11)12)2-3-8(10)6(5)7/h2-3H,1H3
InChIKeyUTWLCXNFQUSSOI-UHFFFAOYSA-N
MW249.02 g/mol
LogP1.00
Rot. Bonds2

About 2-bromo-3-methoxy-4-nitro-1-oxidopyridin-1-ium

2-bromo-3-methoxy-4-nitro-1-oxidopyridin-1-ium (PubChem CID 119098656) has the molecular formula C6H5BrN2O4 and a molecular weight of 249.02 g/mol. Its IUPAC name is 2-bromo-3-methoxy-4-nitro-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-bromo-3-methoxy-4-nitro-1-oxidopyridin-1-ium
PubChem CID119098656
Molecular FormulaC6H5BrN2O4
Molecular Weight249.02 g/mol
Exact Mass247.94
IUPAC Name2-bromo-3-methoxy-4-nitro-1-oxidopyridin-1-ium
SMILESCOc1c([N+](=O)[O-])cc[n+]([O-])c1Br
InChIInChI=1S/C6H5BrN2O4/c1-13-5-4(9(11)12)2-3-8(10)6(5)7/h2-3H,1H3
InChIKeyUTWLCXNFQUSSOI-UHFFFAOYSA-N
XLogP1.00
TPSA79.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.02
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-3-methoxy-4-nitro-1-oxidopyridin-1-ium?
The IUPAC name of 2-bromo-3-methoxy-4-nitro-1-oxidopyridin-1-ium (CID 119098656) is 2-bromo-3-methoxy-4-nitro-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-bromo-3-methoxy-4-nitro-1-oxidopyridin-1-ium?
The canonical SMILES for 2-bromo-3-methoxy-4-nitro-1-oxidopyridin-1-ium is COc1c([N+](=O)[O-])cc[n+]([O-])c1Br.
What is the InChIKey of 2-bromo-3-methoxy-4-nitro-1-oxidopyridin-1-ium?
The InChIKey is UTWLCXNFQUSSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O4/c1-13-5-4(9(11)12)2-3-8(10)6(5)7/h2-3H,1H3.
What are the key properties of 2-bromo-3-methoxy-4-nitro-1-oxidopyridin-1-ium?
2-bromo-3-methoxy-4-nitro-1-oxidopyridin-1-ium has a molecular weight of 249.02 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methoxy-4-nitro-1-oxidopyridin-1-ium is sourced from PubChem (CID 119098656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).