4-(2-chloro-4-pyridinyl)-3,3-dimethylpiperazin-2-one

C11H14ClN3O — CID 102824220

IUPAC4-(2-chloro-4-pyridinyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1c1ccnc(Cl)c1
InChIInChI=1S/C11H14ClN3O/c1-11(2)10(16)14-5-6-15(11)8-3-4-13-9(12)7-8/h3-4,7H,5-6H2,1-2H3,(H,14,16)
InChIKeyRZBXUERRQIJQBV-UHFFFAOYSA-N
MW239.71 g/mol
LogP1.45
Rot. Bonds1

About 4-(2-chloro-4-pyridinyl)-3,3-dimethylpiperazin-2-one

4-(2-chloro-4-pyridinyl)-3,3-dimethylpiperazin-2-one (PubChem CID 102824220) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is 4-(2-chloro-4-pyridinyl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-chloro-4-pyridinyl)-3,3-dimethylpiperazin-2-one
PubChem CID102824220
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name4-(2-chloro-4-pyridinyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1c1ccnc(Cl)c1
InChIInChI=1S/C11H14ClN3O/c1-11(2)10(16)14-5-6-15(11)8-3-4-13-9(12)7-8/h3-4,7H,5-6H2,1-2H3,(H,14,16)
InChIKeyRZBXUERRQIJQBV-UHFFFAOYSA-N
XLogP1.45
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-chloro-4-pyridinyl)-3,3-dimethylpiperazin-2-one 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 4-(2-chloro-4-pyridinyl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(2-chloro-4-pyridinyl)-3,3-dimethylpiperazin-2-one (CID 102824220) is 4-(2-chloro-4-pyridinyl)-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(2-chloro-4-pyridinyl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(2-chloro-4-pyridinyl)-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1c1ccnc(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-pyridinyl)-3,3-dimethylpiperazin-2-one?
The InChIKey is RZBXUERRQIJQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O/c1-11(2)10(16)14-5-6-15(11)8-3-4-13-9(12)7-8/h3-4,7H,5-6H2,1-2H3,(H,14,16).
What are the key properties of 4-(2-chloro-4-pyridinyl)-3,3-dimethylpiperazin-2-one?
4-(2-chloro-4-pyridinyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 239.71 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-pyridinyl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 102824220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).