4-[(3,6-dichloro-2-pyridinyl)methyl]-3-methylpiperazin-2-one

C11H13Cl2N3O — CID 63595615

IUPAC4-[(3,6-dichloro-2-pyridinyl)methyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1Cc1nc(Cl)ccc1Cl
InChIInChI=1S/C11H13Cl2N3O/c1-7-11(17)14-4-5-16(7)6-9-8(12)2-3-10(13)15-9/h2-3,7H,4-6H2,1H3,(H,14,17)
InChIKeyLCVQVHIYNYZUMD-UHFFFAOYSA-N
MW274.15 g/mol
LogP1.71
Rot. Bonds2

About 4-[(3,6-dichloro-2-pyridinyl)methyl]-3-methylpiperazin-2-one

4-[(3,6-dichloro-2-pyridinyl)methyl]-3-methylpiperazin-2-one (PubChem CID 63595615) has the molecular formula C11H13Cl2N3O and a molecular weight of 274.15 g/mol. Its IUPAC name is 4-[(3,6-dichloro-2-pyridinyl)methyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[(3,6-dichloro-2-pyridinyl)methyl]-3-methylpiperazin-2-one
PubChem CID63595615
Molecular FormulaC11H13Cl2N3O
Molecular Weight274.15 g/mol
Exact Mass273.04
IUPAC Name4-[(3,6-dichloro-2-pyridinyl)methyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1Cc1nc(Cl)ccc1Cl
InChIInChI=1S/C11H13Cl2N3O/c1-7-11(17)14-4-5-16(7)6-9-8(12)2-3-10(13)15-9/h2-3,7H,4-6H2,1H3,(H,14,17)
InChIKeyLCVQVHIYNYZUMD-UHFFFAOYSA-N
XLogP1.71
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 51.71
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-[(3,6-dichloro-2-pyridinyl)methyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[(3,6-dichloro-2-pyridinyl)methyl]-3-methylpiperazin-2-one (CID 63595615) is 4-[(3,6-dichloro-2-pyridinyl)methyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[(3,6-dichloro-2-pyridinyl)methyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[(3,6-dichloro-2-pyridinyl)methyl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1Cc1nc(Cl)ccc1Cl.
What is the InChIKey of 4-[(3,6-dichloro-2-pyridinyl)methyl]-3-methylpiperazin-2-one?
The InChIKey is LCVQVHIYNYZUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N3O/c1-7-11(17)14-4-5-16(7)6-9-8(12)2-3-10(13)15-9/h2-3,7H,4-6H2,1H3,(H,14,17).
What are the key properties of 4-[(3,6-dichloro-2-pyridinyl)methyl]-3-methylpiperazin-2-one?
4-[(3,6-dichloro-2-pyridinyl)methyl]-3-methylpiperazin-2-one has a molecular weight of 274.15 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,6-dichloro-2-pyridinyl)methyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 63595615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).