[3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone

C12H15ClN2O — CID 63392979

IUPAC[3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCCC(CCl)C1
InChIInChI=1S/C12H15ClN2O/c13-7-10-3-2-6-15(9-10)12(16)11-4-1-5-14-8-11/h1,4-5,8,10H,2-3,6-7,9H2
InChIKeyDQJJHVLAVDIGMJ-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.17
Rot. Bonds2

About [3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone

[3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone (PubChem CID 63392979) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is [3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone
PubChem CID63392979
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name[3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCCC(CCl)C1
InChIInChI=1S/C12H15ClN2O/c13-7-10-3-2-6-15(9-10)12(16)11-4-1-5-14-8-11/h1,4-5,8,10H,2-3,6-7,9H2
InChIKeyDQJJHVLAVDIGMJ-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
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

[(3S)-3-(2-phenylethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 26392215
1-(4-methylpiperazin-1-yl)-3-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]propan-1-one
CID 25297126
1-(4-methylpiperazin-1-yl)-3-[1-(pyridine-3-carbonyl)piperidin-3-yl]propan-1-one
CID 45210346
pyridin-4-yl-[3-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 110096200
(3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 55187606
[(3R)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 25459016
[3-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 64955803
(3-pyrazin-2-ylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 110224388
[3-(chloromethyl)piperidin-1-yl]-(4-iodophenyl)methanone
CID 55187608
pyridin-3-yl-[3-[[4-(thiomorpholin-4-ylmethyl)phenoxy]methyl]piperidin-1-yl]methanone
CID 45207854
1-(pyridine-3-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918253
(4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 63393021

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone (CID 63392979) is [3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCCC(CCl)C1.
What is the InChIKey of [3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is DQJJHVLAVDIGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c13-7-10-3-2-6-15(9-10)12(16)11-4-1-5-14-8-11/h1,4-5,8,10H,2-3,6-7,9H2.
What are the key properties of [3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone?
[3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 238.72 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 63392979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).