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

C12H18N4O2 — CID 82994052

IUPAC3,3-dimethyl-1-(6-methyl-5-nitro-2-pyridinyl)piperazine
SMILESCc1nc(N2CCNC(C)(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O2/c1-9-10(16(17)18)4-5-11(14-9)15-7-6-13-12(2,3)8-15/h4-5,13H,6-8H2,1-3H3
InChIKeyNNSIDVVXQBSSQY-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.49
Rot. Bonds2

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

3,3-dimethyl-1-(6-methyl-5-nitro-2-pyridinyl)piperazine (PubChem CID 82994052) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3,3-dimethyl-1-(6-methyl-5-nitro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name3,3-dimethyl-1-(6-methyl-5-nitro-2-pyridinyl)piperazine
PubChem CID82994052
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name3,3-dimethyl-1-(6-methyl-5-nitro-2-pyridinyl)piperazine
SMILESCc1nc(N2CCNC(C)(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O2/c1-9-10(16(17)18)4-5-11(14-9)15-7-6-13-12(2,3)8-15/h4-5,13H,6-8H2,1-3H3
InChIKeyNNSIDVVXQBSSQY-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
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-dimethyl-1-(6-methyl-5-nitro-2-pyridinyl)piperazine?
The IUPAC name of 3,3-dimethyl-1-(6-methyl-5-nitro-2-pyridinyl)piperazine (CID 82994052) is 3,3-dimethyl-1-(6-methyl-5-nitro-2-pyridinyl)piperazine.
What is the SMILES notation for 3,3-dimethyl-1-(6-methyl-5-nitro-2-pyridinyl)piperazine?
The canonical SMILES for 3,3-dimethyl-1-(6-methyl-5-nitro-2-pyridinyl)piperazine is Cc1nc(N2CCNC(C)(C)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 3,3-dimethyl-1-(6-methyl-5-nitro-2-pyridinyl)piperazine?
The InChIKey is NNSIDVVXQBSSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-9-10(16(17)18)4-5-11(14-9)15-7-6-13-12(2,3)8-15/h4-5,13H,6-8H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(6-methyl-5-nitro-2-pyridinyl)piperazine?
3,3-dimethyl-1-(6-methyl-5-nitro-2-pyridinyl)piperazine has a molecular weight of 250.30 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(6-methyl-5-nitro-2-pyridinyl)piperazine is sourced from PubChem (CID 82994052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).