3,3,5,5-tetradeuterio-1-(6-nitro-3-pyridinyl)piperazine

C9H12N4O2 — CID 162640866

IUPAC3,3,5,5-tetradeuterio-1-(6-nitro-3-pyridinyl)piperazine
SMILES[2H]C1([2H])CN(c2ccc([N+](=O)[O-])nc2)CC([2H])([2H])N1
InChIInChI=1S/C9H12N4O2/c14-13(15)9-2-1-8(7-11-9)12-5-3-10-4-6-12/h1-2,7,10H,3-6H2/i3D2,4D2
InChIKeyUBCDLQPOKISIDX-KHORGVISSA-N
MW212.25 g/mol
LogP0.40
Rot. Bonds2

About 3,3,5,5-tetradeuterio-1-(6-nitro-3-pyridinyl)piperazine

3,3,5,5-tetradeuterio-1-(6-nitro-3-pyridinyl)piperazine (PubChem CID 162640866) has the molecular formula C9H12N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3,3,5,5-tetradeuterio-1-(6-nitro-3-pyridinyl)piperazine.

Molecular Properties

Compound Name3,3,5,5-tetradeuterio-1-(6-nitro-3-pyridinyl)piperazine
PubChem CID162640866
Molecular FormulaC9H12N4O2
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name3,3,5,5-tetradeuterio-1-(6-nitro-3-pyridinyl)piperazine
SMILES[2H]C1([2H])CN(c2ccc([N+](=O)[O-])nc2)CC([2H])([2H])N1
InChIInChI=1S/C9H12N4O2/c14-13(15)9-2-1-8(7-11-9)12-5-3-10-4-6-12/h1-2,7,10H,3-6H2/i3D2,4D2
InChIKeyUBCDLQPOKISIDX-KHORGVISSA-N
XLogP0.40
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.40
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 3,3,5,5-tetradeuterio-1-(6-nitro-3-pyridinyl)piperazine?
The IUPAC name of 3,3,5,5-tetradeuterio-1-(6-nitro-3-pyridinyl)piperazine (CID 162640866) is 3,3,5,5-tetradeuterio-1-(6-nitro-3-pyridinyl)piperazine.
What is the SMILES notation for 3,3,5,5-tetradeuterio-1-(6-nitro-3-pyridinyl)piperazine?
The canonical SMILES for 3,3,5,5-tetradeuterio-1-(6-nitro-3-pyridinyl)piperazine is [2H]C1([2H])CN(c2ccc([N+](=O)[O-])nc2)CC([2H])([2H])N1.
What is the InChIKey of 3,3,5,5-tetradeuterio-1-(6-nitro-3-pyridinyl)piperazine?
The InChIKey is UBCDLQPOKISIDX-KHORGVISSA-N. The full InChI is InChI=1S/C9H12N4O2/c14-13(15)9-2-1-8(7-11-9)12-5-3-10-4-6-12/h1-2,7,10H,3-6H2/i3D2,4D2.
What are the key properties of 3,3,5,5-tetradeuterio-1-(6-nitro-3-pyridinyl)piperazine?
3,3,5,5-tetradeuterio-1-(6-nitro-3-pyridinyl)piperazine has a molecular weight of 212.25 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetradeuterio-1-(6-nitro-3-pyridinyl)piperazine is sourced from PubChem (CID 162640866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).