6,8-dinitro-2-piperazin-1-ylquinoline

C13H13N5O4 — CID 12044726

IUPAC6,8-dinitro-2-piperazin-1-ylquinoline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2nc(N3CCNCC3)ccc2c1
InChIInChI=1S/C13H13N5O4/c19-17(20)10-7-9-1-2-12(16-5-3-14-4-6-16)15-13(9)11(8-10)18(21)22/h1-2,7-8,14H,3-6H2
InChIKeyLDLAXAIDSVRAEY-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.46
Rot. Bonds3

About 6,8-dinitro-2-piperazin-1-ylquinoline

6,8-dinitro-2-piperazin-1-ylquinoline (PubChem CID 12044726) has the molecular formula C13H13N5O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is 6,8-dinitro-2-piperazin-1-ylquinoline.

Molecular Properties

Compound Name6,8-dinitro-2-piperazin-1-ylquinoline
PubChem CID12044726
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC Name6,8-dinitro-2-piperazin-1-ylquinoline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2nc(N3CCNCC3)ccc2c1
InChIInChI=1S/C13H13N5O4/c19-17(20)10-7-9-1-2-12(16-5-3-14-4-6-16)15-13(9)11(8-10)18(21)22/h1-2,7-8,14H,3-6H2
InChIKeyLDLAXAIDSVRAEY-UHFFFAOYSA-N
XLogP1.46
TPSA114.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 6,8-dinitro-2-piperazin-1-ylquinoline?
The IUPAC name of 6,8-dinitro-2-piperazin-1-ylquinoline (CID 12044726) is 6,8-dinitro-2-piperazin-1-ylquinoline.
What is the SMILES notation for 6,8-dinitro-2-piperazin-1-ylquinoline?
The canonical SMILES for 6,8-dinitro-2-piperazin-1-ylquinoline is O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(N3CCNCC3)ccc2c1.
What is the InChIKey of 6,8-dinitro-2-piperazin-1-ylquinoline?
The InChIKey is LDLAXAIDSVRAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4/c19-17(20)10-7-9-1-2-12(16-5-3-14-4-6-16)15-13(9)11(8-10)18(21)22/h1-2,7-8,14H,3-6H2.
What are the key properties of 6,8-dinitro-2-piperazin-1-ylquinoline?
6,8-dinitro-2-piperazin-1-ylquinoline has a molecular weight of 303.28 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dinitro-2-piperazin-1-ylquinoline is sourced from PubChem (CID 12044726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).