3-Bromo-6-nitro-2-piperazin-1-yl-quinoline

Substructure search Find similar structures

Basic information

Standard SMILES: O=[N+]([O-])c1ccc2nc(N3CCNCC3)c(Br)cc2c1
InChIKey: MPHPQAKQQDLIGK-UHFFFAOYSA-N
Molecular formula: C13H13BrN4O2
Average molar mass: 337.17 g/mol
Monoisotopic mass: 336.02219

Names & identifiers

Preferred name: 3-Bromo-6-nitro-2-piperazin-1-yl-quinoline
IUPAC: 3-bromo-6-nitro-2-piperazin-1-ylquinoline

Names & synonyms

CHEMBL2905233-bromo-6-nitro-2-piperazin-1-yl-quinolineSCHEMBL6365221MPHPQAKQQDLIGK-UHFFFAOYSA-NBDBM500902143-Bromo-6-nitro-2-piperazinylquinolinePD181303

Database identifiers

PubChem CID: 10246440
ChEMBL: CHEMBL290523
Nikkaji: J1.034.244I

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 74 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 20
Formal charge: 0
Complexity: 359

Related reactions

1 records

New reaction record

HRID 1492112As productuspto-grants-1994_12

Compound notes

Loading…