3-bromo-6-nitro-2-piperazin-1-ylquinoline

C13H13BrN4O2 — CID 10246440

IUPAC3-bromo-6-nitro-2-piperazin-1-ylquinoline
SMILESO=[N+]([O-])c1ccc2nc(N3CCNCC3)c(Br)cc2c1
InChIInChI=1S/C13H13BrN4O2/c14-11-8-9-7-10(18(19)20)1-2-12(9)16-13(11)17-5-3-15-4-6-17/h1-2,7-8,15H,3-6H2
InChIKeyMPHPQAKQQDLIGK-UHFFFAOYSA-N
MW337.18 g/mol
LogP2.32
Rot. Bonds2

About 3-bromo-6-nitro-2-piperazin-1-ylquinoline

3-bromo-6-nitro-2-piperazin-1-ylquinoline (PubChem CID 10246440) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 3-bromo-6-nitro-2-piperazin-1-ylquinoline.

Molecular Properties

Compound Name3-bromo-6-nitro-2-piperazin-1-ylquinoline
PubChem CID10246440
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name3-bromo-6-nitro-2-piperazin-1-ylquinoline
SMILESO=[N+]([O-])c1ccc2nc(N3CCNCC3)c(Br)cc2c1
InChIInChI=1S/C13H13BrN4O2/c14-11-8-9-7-10(18(19)20)1-2-12(9)16-13(11)17-5-3-15-4-6-17/h1-2,7-8,15H,3-6H2
InChIKeyMPHPQAKQQDLIGK-UHFFFAOYSA-N
XLogP2.32
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.32
H-Bond Donors ≤ 51
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 3-bromo-6-nitro-2-piperazin-1-ylquinoline?
The IUPAC name of 3-bromo-6-nitro-2-piperazin-1-ylquinoline (CID 10246440) is 3-bromo-6-nitro-2-piperazin-1-ylquinoline.
What is the SMILES notation for 3-bromo-6-nitro-2-piperazin-1-ylquinoline?
The canonical SMILES for 3-bromo-6-nitro-2-piperazin-1-ylquinoline is O=[N+]([O-])c1ccc2nc(N3CCNCC3)c(Br)cc2c1.
What is the InChIKey of 3-bromo-6-nitro-2-piperazin-1-ylquinoline?
The InChIKey is MPHPQAKQQDLIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c14-11-8-9-7-10(18(19)20)1-2-12(9)16-13(11)17-5-3-15-4-6-17/h1-2,7-8,15H,3-6H2.
What are the key properties of 3-bromo-6-nitro-2-piperazin-1-ylquinoline?
3-bromo-6-nitro-2-piperazin-1-ylquinoline has a molecular weight of 337.18 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-nitro-2-piperazin-1-ylquinoline is sourced from PubChem (CID 10246440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).