1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperidin-2-one

C12H15ClN2O — CID 104680078

IUPAC1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperidin-2-one
SMILESCC1CCCN(Cc2cccc(Cl)n2)C1=O
InChIInChI=1S/C12H15ClN2O/c1-9-4-3-7-15(12(9)16)8-10-5-2-6-11(13)14-10/h2,5-6,9H,3-4,7-8H2,1H3
InChIKeyFKRXHQWJWHSDHK-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.49
Rot. Bonds2

About 1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperidin-2-one

1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperidin-2-one (PubChem CID 104680078) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperidin-2-one.

Molecular Properties

Compound Name1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperidin-2-one
PubChem CID104680078
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperidin-2-one
SMILESCC1CCCN(Cc2cccc(Cl)n2)C1=O
InChIInChI=1S/C12H15ClN2O/c1-9-4-3-7-15(12(9)16)8-10-5-2-6-11(13)14-10/h2,5-6,9H,3-4,7-8H2,1H3
InChIKeyFKRXHQWJWHSDHK-UHFFFAOYSA-N
XLogP2.49
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-chloro-2-pyridinyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79240099
1-[(6-chloro-2-pyridinyl)methyl]-3-methylimidazolidin-2-one
CID 79240754
1-[[2-(aminomethyl)phenyl]methyl]-3-methylpiperidin-2-one
CID 104679826
2-[(6-chloro-2-pyridinyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79038404
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylpiperidin-2-one
CID 104680079
1-[(6-chloro-2-pyridinyl)methyl]-5-propylazepan-2-one
CID 79240264
1-[(6-chloro-2-pyridinyl)methyl]-4-ethylazepane
CID 79038526
1-[(6-chloro-2-pyridinyl)methyl]-4-cyclopropylpiperazine
CID 79038510
[1-[(6-chloro-2-pyridinyl)methyl]pyrrolidin-2-yl]methanol
CID 79037926
2-chloro-6-(piperidin-1-ylmethyl)pyridine
CID 13388686
4-(chloromethyl)-1-[(6-chloro-2-pyridinyl)methyl]pyrrolidin-2-one
CID 168508472
3-[(6-chloro-2-pyridinyl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 79233332

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperidin-2-one?
The IUPAC name of 1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperidin-2-one (CID 104680078) is 1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperidin-2-one.
What is the SMILES notation for 1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperidin-2-one?
The canonical SMILES for 1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperidin-2-one is CC1CCCN(Cc2cccc(Cl)n2)C1=O.
What is the InChIKey of 1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperidin-2-one?
The InChIKey is FKRXHQWJWHSDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-9-4-3-7-15(12(9)16)8-10-5-2-6-11(13)14-10/h2,5-6,9H,3-4,7-8H2,1H3.
What are the key properties of 1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperidin-2-one?
1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperidin-2-one has a molecular weight of 238.72 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperidin-2-one is sourced from PubChem (CID 104680078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).