3,5-dimethyl-1-(6-methyl-3-nitro-2-pyridinyl)piperazine

C12H18N4O2 — CID 81132745

IUPAC3,5-dimethyl-1-(6-methyl-3-nitro-2-pyridinyl)piperazine
SMILESCc1ccc([N+](=O)[O-])c(N2CC(C)NC(C)C2)n1
InChIInChI=1S/C12H18N4O2/c1-8-4-5-11(16(17)18)12(14-8)15-6-9(2)13-10(3)7-15/h4-5,9-10,13H,6-7H2,1-3H3
InChIKeyNLCDFLYKVSEHRL-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.48
Rot. Bonds2

About 3,5-dimethyl-1-(6-methyl-3-nitro-2-pyridinyl)piperazine

3,5-dimethyl-1-(6-methyl-3-nitro-2-pyridinyl)piperazine (PubChem CID 81132745) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3,5-dimethyl-1-(6-methyl-3-nitro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name3,5-dimethyl-1-(6-methyl-3-nitro-2-pyridinyl)piperazine
PubChem CID81132745
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name3,5-dimethyl-1-(6-methyl-3-nitro-2-pyridinyl)piperazine
SMILESCc1ccc([N+](=O)[O-])c(N2CC(C)NC(C)C2)n1
InChIInChI=1S/C12H18N4O2/c1-8-4-5-11(16(17)18)12(14-8)15-6-9(2)13-10(3)7-15/h4-5,9-10,13H,6-7H2,1-3H3
InChIKeyNLCDFLYKVSEHRL-UHFFFAOYSA-N
XLogP1.48
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.48
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 3,5-dimethyl-1-(6-methyl-3-nitro-2-pyridinyl)piperazine?
The IUPAC name of 3,5-dimethyl-1-(6-methyl-3-nitro-2-pyridinyl)piperazine (CID 81132745) is 3,5-dimethyl-1-(6-methyl-3-nitro-2-pyridinyl)piperazine.
What is the SMILES notation for 3,5-dimethyl-1-(6-methyl-3-nitro-2-pyridinyl)piperazine?
The canonical SMILES for 3,5-dimethyl-1-(6-methyl-3-nitro-2-pyridinyl)piperazine is Cc1ccc([N+](=O)[O-])c(N2CC(C)NC(C)C2)n1.
What is the InChIKey of 3,5-dimethyl-1-(6-methyl-3-nitro-2-pyridinyl)piperazine?
The InChIKey is NLCDFLYKVSEHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-8-4-5-11(16(17)18)12(14-8)15-6-9(2)13-10(3)7-15/h4-5,9-10,13H,6-7H2,1-3H3.
What are the key properties of 3,5-dimethyl-1-(6-methyl-3-nitro-2-pyridinyl)piperazine?
3,5-dimethyl-1-(6-methyl-3-nitro-2-pyridinyl)piperazine has a molecular weight of 250.30 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(6-methyl-3-nitro-2-pyridinyl)piperazine is sourced from PubChem (CID 81132745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).