4-chloro-6-nitro-2-piperazin-1-ylquinoline

C13H13ClN4O2 — CID 10334554

IUPAC4-chloro-6-nitro-2-piperazin-1-ylquinoline
SMILESO=[N+]([O-])c1ccc2nc(N3CCNCC3)cc(Cl)c2c1
InChIInChI=1S/C13H13ClN4O2/c14-11-8-13(17-5-3-15-4-6-17)16-12-2-1-9(18(19)20)7-10(11)12/h1-2,7-8,15H,3-6H2
InChIKeyHADJVDJPSUSVPZ-UHFFFAOYSA-N
MW292.73 g/mol
LogP2.21
Rot. Bonds2

About 4-chloro-6-nitro-2-piperazin-1-ylquinoline

4-chloro-6-nitro-2-piperazin-1-ylquinoline (PubChem CID 10334554) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 4-chloro-6-nitro-2-piperazin-1-ylquinoline.

Molecular Properties

Compound Name4-chloro-6-nitro-2-piperazin-1-ylquinoline
PubChem CID10334554
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name4-chloro-6-nitro-2-piperazin-1-ylquinoline
SMILESO=[N+]([O-])c1ccc2nc(N3CCNCC3)cc(Cl)c2c1
InChIInChI=1S/C13H13ClN4O2/c14-11-8-13(17-5-3-15-4-6-17)16-12-2-1-9(18(19)20)7-10(11)12/h1-2,7-8,15H,3-6H2
InChIKeyHADJVDJPSUSVPZ-UHFFFAOYSA-N
XLogP2.21
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 52.21
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 4-chloro-6-nitro-2-piperazin-1-ylquinoline?
The IUPAC name of 4-chloro-6-nitro-2-piperazin-1-ylquinoline (CID 10334554) is 4-chloro-6-nitro-2-piperazin-1-ylquinoline.
What is the SMILES notation for 4-chloro-6-nitro-2-piperazin-1-ylquinoline?
The canonical SMILES for 4-chloro-6-nitro-2-piperazin-1-ylquinoline is O=[N+]([O-])c1ccc2nc(N3CCNCC3)cc(Cl)c2c1.
What is the InChIKey of 4-chloro-6-nitro-2-piperazin-1-ylquinoline?
The InChIKey is HADJVDJPSUSVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c14-11-8-13(17-5-3-15-4-6-17)16-12-2-1-9(18(19)20)7-10(11)12/h1-2,7-8,15H,3-6H2.
What are the key properties of 4-chloro-6-nitro-2-piperazin-1-ylquinoline?
4-chloro-6-nitro-2-piperazin-1-ylquinoline has a molecular weight of 292.73 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-nitro-2-piperazin-1-ylquinoline is sourced from PubChem (CID 10334554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).