1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-one

C11H13ClN2O — CID 11959631

IUPAC1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-one
SMILESO=C1CCN(Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C11H13ClN2O/c12-11-2-1-9(7-13-11)8-14-5-3-10(15)4-6-14/h1-2,7H,3-6,8H2
InChIKeyQVPGQFIQMCMIQL-UHFFFAOYSA-N
MW224.69 g/mol
LogP1.90
Rot. Bonds2

About 1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-one

1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-one (PubChem CID 11959631) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-one.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-one
PubChem CID11959631
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-one
SMILESO=C1CCN(Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C11H13ClN2O/c12-11-2-1-9(7-13-11)8-14-5-3-10(15)4-6-14/h1-2,7H,3-6,8H2
InChIKeyQVPGQFIQMCMIQL-UHFFFAOYSA-N
XLogP1.90
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 51.90
H-Bond Donors ≤ 50
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 1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-one?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-one (CID 11959631) is 1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-one.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-one?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-one is O=C1CCN(Cc2ccc(Cl)nc2)CC1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-one?
The InChIKey is QVPGQFIQMCMIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c12-11-2-1-9(7-13-11)8-14-5-3-10(15)4-6-14/h1-2,7H,3-6,8H2.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-one?
1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-one has a molecular weight of 224.69 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-one is sourced from PubChem (CID 11959631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).