5-(3,5-dimethylpiperidin-1-yl)-2-nitropyridine

C12H17N3O2 — CID 4780110

IUPAC5-(3,5-dimethylpiperidin-1-yl)-2-nitropyridine
SMILESCC1CC(C)CN(c2ccc([N+](=O)[O-])nc2)C1
InChIInChI=1S/C12H17N3O2/c1-9-5-10(2)8-14(7-9)11-3-4-12(13-6-11)15(16)17/h3-4,6,9-10H,5,7-8H2,1-2H3
InChIKeyPOMUPJOEFRLELI-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.47
Rot. Bonds2

About 5-(3,5-dimethylpiperidin-1-yl)-2-nitropyridine

5-(3,5-dimethylpiperidin-1-yl)-2-nitropyridine (PubChem CID 4780110) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 5-(3,5-dimethylpiperidin-1-yl)-2-nitropyridine.

Molecular Properties

Compound Name5-(3,5-dimethylpiperidin-1-yl)-2-nitropyridine
PubChem CID4780110
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name5-(3,5-dimethylpiperidin-1-yl)-2-nitropyridine
SMILESCC1CC(C)CN(c2ccc([N+](=O)[O-])nc2)C1
InChIInChI=1S/C12H17N3O2/c1-9-5-10(2)8-14(7-9)11-3-4-12(13-6-11)15(16)17/h3-4,6,9-10H,5,7-8H2,1-2H3
InChIKeyPOMUPJOEFRLELI-UHFFFAOYSA-N
XLogP2.47
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(3,5-dimethylpiperidin-1-yl)-2-nitropyridine?
The IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)-2-nitropyridine (CID 4780110) is 5-(3,5-dimethylpiperidin-1-yl)-2-nitropyridine.
What is the SMILES notation for 5-(3,5-dimethylpiperidin-1-yl)-2-nitropyridine?
The canonical SMILES for 5-(3,5-dimethylpiperidin-1-yl)-2-nitropyridine is CC1CC(C)CN(c2ccc([N+](=O)[O-])nc2)C1.
What is the InChIKey of 5-(3,5-dimethylpiperidin-1-yl)-2-nitropyridine?
The InChIKey is POMUPJOEFRLELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-5-10(2)8-14(7-9)11-3-4-12(13-6-11)15(16)17/h3-4,6,9-10H,5,7-8H2,1-2H3.
What are the key properties of 5-(3,5-dimethylpiperidin-1-yl)-2-nitropyridine?
5-(3,5-dimethylpiperidin-1-yl)-2-nitropyridine has a molecular weight of 235.29 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylpiperidin-1-yl)-2-nitropyridine is sourced from PubChem (CID 4780110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).