5-iodo-6-nitro-2-piperazin-1-ylquinoline

C13H13IN4O2 — CID 10091399

IUPAC5-iodo-6-nitro-2-piperazin-1-ylquinoline
SMILESO=[N+]([O-])c1ccc2nc(N3CCNCC3)ccc2c1I
InChIInChI=1S/C13H13IN4O2/c14-13-9-1-4-12(17-7-5-15-6-8-17)16-10(9)2-3-11(13)18(19)20/h1-4,15H,5-8H2
InChIKeyIRGBJHWMPCBAGK-UHFFFAOYSA-N
MW384.18 g/mol
LogP2.16
Rot. Bonds2

About 5-iodo-6-nitro-2-piperazin-1-ylquinoline

5-iodo-6-nitro-2-piperazin-1-ylquinoline (PubChem CID 10091399) has the molecular formula C13H13IN4O2 and a molecular weight of 384.18 g/mol. Its IUPAC name is 5-iodo-6-nitro-2-piperazin-1-ylquinoline.

Molecular Properties

Compound Name5-iodo-6-nitro-2-piperazin-1-ylquinoline
PubChem CID10091399
Molecular FormulaC13H13IN4O2
Molecular Weight384.18 g/mol
Exact Mass384.01
IUPAC Name5-iodo-6-nitro-2-piperazin-1-ylquinoline
SMILESO=[N+]([O-])c1ccc2nc(N3CCNCC3)ccc2c1I
InChIInChI=1S/C13H13IN4O2/c14-13-9-1-4-12(17-7-5-15-6-8-17)16-10(9)2-3-11(13)18(19)20/h1-4,15H,5-8H2
InChIKeyIRGBJHWMPCBAGK-UHFFFAOYSA-N
XLogP2.16
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.18
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 5-iodo-6-nitro-2-piperazin-1-ylquinoline?
The IUPAC name of 5-iodo-6-nitro-2-piperazin-1-ylquinoline (CID 10091399) is 5-iodo-6-nitro-2-piperazin-1-ylquinoline.
What is the SMILES notation for 5-iodo-6-nitro-2-piperazin-1-ylquinoline?
The canonical SMILES for 5-iodo-6-nitro-2-piperazin-1-ylquinoline is O=[N+]([O-])c1ccc2nc(N3CCNCC3)ccc2c1I.
What is the InChIKey of 5-iodo-6-nitro-2-piperazin-1-ylquinoline?
The InChIKey is IRGBJHWMPCBAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN4O2/c14-13-9-1-4-12(17-7-5-15-6-8-17)16-10(9)2-3-11(13)18(19)20/h1-4,15H,5-8H2.
What are the key properties of 5-iodo-6-nitro-2-piperazin-1-ylquinoline?
5-iodo-6-nitro-2-piperazin-1-ylquinoline has a molecular weight of 384.18 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-nitro-2-piperazin-1-ylquinoline is sourced from PubChem (CID 10091399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).