[2-(2-chloroethyl)piperidin-1-yl]-pyridin-2-ylmethanone

C13H17ClN2O — CID 55187043

IUPAC[2-(2-chloroethyl)piperidin-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCCCC1CCCl
InChIInChI=1S/C13H17ClN2O/c14-8-7-11-5-2-4-10-16(11)13(17)12-6-1-3-9-15-12/h1,3,6,9,11H,2,4-5,7-8,10H2
InChIKeyXPWPPSZJZCJEDR-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.71
Rot. Bonds3

About [2-(2-chloroethyl)piperidin-1-yl]-pyridin-2-ylmethanone

[2-(2-chloroethyl)piperidin-1-yl]-pyridin-2-ylmethanone (PubChem CID 55187043) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is [2-(2-chloroethyl)piperidin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[2-(2-chloroethyl)piperidin-1-yl]-pyridin-2-ylmethanone
PubChem CID55187043
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name[2-(2-chloroethyl)piperidin-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCCCC1CCCl
InChIInChI=1S/C13H17ClN2O/c14-8-7-11-5-2-4-10-16(11)13(17)12-6-1-3-9-15-12/h1,3,6,9,11H,2,4-5,7-8,10H2
InChIKeyXPWPPSZJZCJEDR-UHFFFAOYSA-N
XLogP2.71
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chloroethyl)piperidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 113436394
[2-(2-chloroethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 63394055
[2-(methylaminomethyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone;dihydrochloride
CID 119651815
1-(pyridine-2-carbonyl)azepane-2-carboxylic acid
CID 64559743
[2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1H-inden-2-yl)methanone
CID 106894184
[2-(2-hydroxycyclopentyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 79545297
[2-(2-chloroethyl)piperidin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 81443059
[2-(2-chloroethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79205658
[2-(2-phenylethyl)piperidin-1-yl]-pyridazin-3-ylmethanone
CID 70764538
(3-bromophenyl)-[2-(2-chloroethyl)piperidin-1-yl]methanone
CID 63393628
[2-(2-chloroethyl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 55187614
1-[1-(pyridine-2-carbonyl)pyrrolidin-2-yl]ethanone
CID 168983000

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroethyl)piperidin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [2-(2-chloroethyl)piperidin-1-yl]-pyridin-2-ylmethanone (CID 55187043) is [2-(2-chloroethyl)piperidin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [2-(2-chloroethyl)piperidin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [2-(2-chloroethyl)piperidin-1-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1CCCCC1CCCl.
What is the InChIKey of [2-(2-chloroethyl)piperidin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is XPWPPSZJZCJEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c14-8-7-11-5-2-4-10-16(11)13(17)12-6-1-3-9-15-12/h1,3,6,9,11H,2,4-5,7-8,10H2.
What are the key properties of [2-(2-chloroethyl)piperidin-1-yl]-pyridin-2-ylmethanone?
[2-(2-chloroethyl)piperidin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 252.74 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroethyl)piperidin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 55187043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).