5-nitro-2-(piperidin-2-ylmethylsulfanyl)pyridine;hydrochloride

C11H16ClN3O2S — CID 71635756

IUPAC5-nitro-2-(piperidin-2-ylmethylsulfanyl)pyridine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(SCC2CCCCN2)nc1
InChIInChI=1S/C11H15N3O2S.ClH/c15-14(16)10-4-5-11(13-7-10)17-8-9-3-1-2-6-12-9;/h4-5,7,9,12H,1-3,6,8H2;1H
InChIKeyPBMRSTNNDNMBJA-UHFFFAOYSA-N
MW289.79 g/mol
LogP2.65
Rot. Bonds4

About 5-nitro-2-(piperidin-2-ylmethylsulfanyl)pyridine;hydrochloride

5-nitro-2-(piperidin-2-ylmethylsulfanyl)pyridine;hydrochloride (PubChem CID 71635756) has the molecular formula C11H16ClN3O2S and a molecular weight of 289.79 g/mol. Its IUPAC name is 5-nitro-2-(piperidin-2-ylmethylsulfanyl)pyridine;hydrochloride.

Molecular Properties

Compound Name5-nitro-2-(piperidin-2-ylmethylsulfanyl)pyridine;hydrochloride
PubChem CID71635756
Molecular FormulaC11H16ClN3O2S
Molecular Weight289.79 g/mol
Exact Mass289.07
IUPAC Name5-nitro-2-(piperidin-2-ylmethylsulfanyl)pyridine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(SCC2CCCCN2)nc1
InChIInChI=1S/C11H15N3O2S.ClH/c15-14(16)10-4-5-11(13-7-10)17-8-9-3-1-2-6-12-9;/h4-5,7,9,12H,1-3,6,8H2;1H
InChIKeyPBMRSTNNDNMBJA-UHFFFAOYSA-N
XLogP2.65
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 52.65
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'}

Analyze 5-nitro-2-(piperidin-2-ylmethylsulfanyl)pyridine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(piperidin-2-ylmethylsulfanyl)pyridine;hydrochloride?
The IUPAC name of 5-nitro-2-(piperidin-2-ylmethylsulfanyl)pyridine;hydrochloride (CID 71635756) is 5-nitro-2-(piperidin-2-ylmethylsulfanyl)pyridine;hydrochloride.
What is the SMILES notation for 5-nitro-2-(piperidin-2-ylmethylsulfanyl)pyridine;hydrochloride?
The canonical SMILES for 5-nitro-2-(piperidin-2-ylmethylsulfanyl)pyridine;hydrochloride is Cl.O=[N+]([O-])c1ccc(SCC2CCCCN2)nc1.
What is the InChIKey of 5-nitro-2-(piperidin-2-ylmethylsulfanyl)pyridine;hydrochloride?
The InChIKey is PBMRSTNNDNMBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S.ClH/c15-14(16)10-4-5-11(13-7-10)17-8-9-3-1-2-6-12-9;/h4-5,7,9,12H,1-3,6,8H2;1H.
What are the key properties of 5-nitro-2-(piperidin-2-ylmethylsulfanyl)pyridine;hydrochloride?
5-nitro-2-(piperidin-2-ylmethylsulfanyl)pyridine;hydrochloride has a molecular weight of 289.79 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(piperidin-2-ylmethylsulfanyl)pyridine;hydrochloride is sourced from PubChem (CID 71635756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).