4-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one

C12H16ClN3O — CID 55217466

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C12H16ClN3O/c1-12(2)11(17)14-5-6-16(12)8-9-3-4-10(13)15-7-9/h3-4,7H,5-6,8H2,1-2H3,(H,14,17)
InChIKeyXUADKIGGVKFVKT-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.45
Rot. Bonds2

About 4-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one

4-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one (PubChem CID 55217466) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one
PubChem CID55217466
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C12H16ClN3O/c1-12(2)11(17)14-5-6-16(12)8-9-3-4-10(13)15-7-9/h3-4,7H,5-6,8H2,1-2H3,(H,14,17)
InChIKeyXUADKIGGVKFVKT-UHFFFAOYSA-N
XLogP1.45
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one (CID 55217466) is 4-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1Cc1ccc(Cl)nc1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is XUADKIGGVKFVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-12(2)11(17)14-5-6-16(12)8-9-3-4-10(13)15-7-9/h3-4,7H,5-6,8H2,1-2H3,(H,14,17).
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one?
4-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 253.73 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 55217466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).