8-bromo-6-nitro-2-piperazin-2-ylquinoline

C13H13BrN4O2 — CID 18951722

IUPAC8-bromo-6-nitro-2-piperazin-2-ylquinoline
SMILESO=[N+]([O-])c1cc(Br)c2nc(C3CNCCN3)ccc2c1
InChIInChI=1S/C13H13BrN4O2/c14-10-6-9(18(19)20)5-8-1-2-11(17-13(8)10)12-7-15-3-4-16-12/h1-2,5-6,12,15-16H,3-4,7H2
InChIKeyPJUQLKGMBKNMSW-UHFFFAOYSA-N
MW337.18 g/mol
LogP2.14
Rot. Bonds2

About 8-bromo-6-nitro-2-piperazin-2-ylquinoline

8-bromo-6-nitro-2-piperazin-2-ylquinoline (PubChem CID 18951722) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 8-bromo-6-nitro-2-piperazin-2-ylquinoline.

Molecular Properties

Compound Name8-bromo-6-nitro-2-piperazin-2-ylquinoline
PubChem CID18951722
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name8-bromo-6-nitro-2-piperazin-2-ylquinoline
SMILESO=[N+]([O-])c1cc(Br)c2nc(C3CNCCN3)ccc2c1
InChIInChI=1S/C13H13BrN4O2/c14-10-6-9(18(19)20)5-8-1-2-11(17-13(8)10)12-7-15-3-4-16-12/h1-2,5-6,12,15-16H,3-4,7H2
InChIKeyPJUQLKGMBKNMSW-UHFFFAOYSA-N
XLogP2.14
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.14
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-nitro-2-piperazin-2-ylquinoline?
The IUPAC name of 8-bromo-6-nitro-2-piperazin-2-ylquinoline (CID 18951722) is 8-bromo-6-nitro-2-piperazin-2-ylquinoline.
What is the SMILES notation for 8-bromo-6-nitro-2-piperazin-2-ylquinoline?
The canonical SMILES for 8-bromo-6-nitro-2-piperazin-2-ylquinoline is O=[N+]([O-])c1cc(Br)c2nc(C3CNCCN3)ccc2c1.
What is the InChIKey of 8-bromo-6-nitro-2-piperazin-2-ylquinoline?
The InChIKey is PJUQLKGMBKNMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c14-10-6-9(18(19)20)5-8-1-2-11(17-13(8)10)12-7-15-3-4-16-12/h1-2,5-6,12,15-16H,3-4,7H2.
What are the key properties of 8-bromo-6-nitro-2-piperazin-2-ylquinoline?
8-bromo-6-nitro-2-piperazin-2-ylquinoline has a molecular weight of 337.18 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-nitro-2-piperazin-2-ylquinoline is sourced from PubChem (CID 18951722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).