6-chloro-3-[(4-methylpiperazin-1-yl)methyl]-1H-pyridin-2-one

C11H16ClN3O — CID 3693165

IUPAC6-chloro-3-[(4-methylpiperazin-1-yl)methyl]-1H-pyridin-2-one
SMILESCN1CCN(Cc2ccc(Cl)[nH]c2=O)CC1
InChIInChI=1S/C11H16ClN3O/c1-14-4-6-15(7-5-14)8-9-2-3-10(12)13-11(9)16/h2-3H,4-8H2,1H3,(H,13,16)
InChIKeyALYHAPWACPSTDG-UHFFFAOYSA-N
MW241.72 g/mol
LogP0.78
Rot. Bonds2

About 6-chloro-3-[(4-methylpiperazin-1-yl)methyl]-1H-pyridin-2-one

6-chloro-3-[(4-methylpiperazin-1-yl)methyl]-1H-pyridin-2-one (PubChem CID 3693165) has the molecular formula C11H16ClN3O and a molecular weight of 241.72 g/mol. Its IUPAC name is 6-chloro-3-[(4-methylpiperazin-1-yl)methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(4-methylpiperazin-1-yl)methyl]-1H-pyridin-2-one
PubChem CID3693165
Molecular FormulaC11H16ClN3O
Molecular Weight241.72 g/mol
Exact Mass241.10
IUPAC Name6-chloro-3-[(4-methylpiperazin-1-yl)methyl]-1H-pyridin-2-one
SMILESCN1CCN(Cc2ccc(Cl)[nH]c2=O)CC1
InChIInChI=1S/C11H16ClN3O/c1-14-4-6-15(7-5-14)8-9-2-3-10(12)13-11(9)16/h2-3H,4-8H2,1H3,(H,13,16)
InChIKeyALYHAPWACPSTDG-UHFFFAOYSA-N
XLogP0.78
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 50.78
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 6-chloro-3-[(4-methylpiperazin-1-yl)methyl]-1H-pyridin-2-one?
The IUPAC name of 6-chloro-3-[(4-methylpiperazin-1-yl)methyl]-1H-pyridin-2-one (CID 3693165) is 6-chloro-3-[(4-methylpiperazin-1-yl)methyl]-1H-pyridin-2-one.
What is the SMILES notation for 6-chloro-3-[(4-methylpiperazin-1-yl)methyl]-1H-pyridin-2-one?
The canonical SMILES for 6-chloro-3-[(4-methylpiperazin-1-yl)methyl]-1H-pyridin-2-one is CN1CCN(Cc2ccc(Cl)[nH]c2=O)CC1.
What is the InChIKey of 6-chloro-3-[(4-methylpiperazin-1-yl)methyl]-1H-pyridin-2-one?
The InChIKey is ALYHAPWACPSTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O/c1-14-4-6-15(7-5-14)8-9-2-3-10(12)13-11(9)16/h2-3H,4-8H2,1H3,(H,13,16).
What are the key properties of 6-chloro-3-[(4-methylpiperazin-1-yl)methyl]-1H-pyridin-2-one?
6-chloro-3-[(4-methylpiperazin-1-yl)methyl]-1H-pyridin-2-one has a molecular weight of 241.72 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4-methylpiperazin-1-yl)methyl]-1H-pyridin-2-one is sourced from PubChem (CID 3693165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).