2-chloro-6-(4,4-dimethylpiperidin-1-yl)-4-nitropyridine

C12H16ClN3O2 — CID 113346468

IUPAC2-chloro-6-(4,4-dimethylpiperidin-1-yl)-4-nitropyridine
SMILESCC1(C)CCN(c2cc([N+](=O)[O-])cc(Cl)n2)CC1
InChIInChI=1S/C12H16ClN3O2/c1-12(2)3-5-15(6-4-12)11-8-9(16(17)18)7-10(13)14-11/h7-8H,3-6H2,1-2H3
InChIKeyXJFUIJVSCTWCDX-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.27
Rot. Bonds2

About 2-chloro-6-(4,4-dimethylpiperidin-1-yl)-4-nitropyridine

2-chloro-6-(4,4-dimethylpiperidin-1-yl)-4-nitropyridine (PubChem CID 113346468) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-chloro-6-(4,4-dimethylpiperidin-1-yl)-4-nitropyridine.

Molecular Properties

Compound Name2-chloro-6-(4,4-dimethylpiperidin-1-yl)-4-nitropyridine
PubChem CID113346468
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name2-chloro-6-(4,4-dimethylpiperidin-1-yl)-4-nitropyridine
SMILESCC1(C)CCN(c2cc([N+](=O)[O-])cc(Cl)n2)CC1
InChIInChI=1S/C12H16ClN3O2/c1-12(2)3-5-15(6-4-12)11-8-9(16(17)18)7-10(13)14-11/h7-8H,3-6H2,1-2H3
InChIKeyXJFUIJVSCTWCDX-UHFFFAOYSA-N
XLogP3.27
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-6-(4,4-dimethylpiperidin-1-yl)-4-nitropyridine 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 2-chloro-6-(4,4-dimethylpiperidin-1-yl)-4-nitropyridine?
The IUPAC name of 2-chloro-6-(4,4-dimethylpiperidin-1-yl)-4-nitropyridine (CID 113346468) is 2-chloro-6-(4,4-dimethylpiperidin-1-yl)-4-nitropyridine.
What is the SMILES notation for 2-chloro-6-(4,4-dimethylpiperidin-1-yl)-4-nitropyridine?
The canonical SMILES for 2-chloro-6-(4,4-dimethylpiperidin-1-yl)-4-nitropyridine is CC1(C)CCN(c2cc([N+](=O)[O-])cc(Cl)n2)CC1.
What is the InChIKey of 2-chloro-6-(4,4-dimethylpiperidin-1-yl)-4-nitropyridine?
The InChIKey is XJFUIJVSCTWCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-12(2)3-5-15(6-4-12)11-8-9(16(17)18)7-10(13)14-11/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-chloro-6-(4,4-dimethylpiperidin-1-yl)-4-nitropyridine?
2-chloro-6-(4,4-dimethylpiperidin-1-yl)-4-nitropyridine has a molecular weight of 269.73 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4,4-dimethylpiperidin-1-yl)-4-nitropyridine is sourced from PubChem (CID 113346468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).