3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one

C13H16ClNO2 — CID 82298629

IUPAC3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one
SMILESCOc1ccc(Cl)cc1CC1CNCCC1=O
InChIInChI=1S/C13H16ClNO2/c1-17-13-3-2-11(14)7-9(13)6-10-8-15-5-4-12(10)16/h2-3,7,10,15H,4-6,8H2,1H3
InChIKeyQBRYGHVINXTWJY-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.07
Rot. Bonds3

About 3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one

3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one (PubChem CID 82298629) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one
PubChem CID82298629
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one
SMILESCOc1ccc(Cl)cc1CC1CNCCC1=O
InChIInChI=1S/C13H16ClNO2/c1-17-13-3-2-11(14)7-9(13)6-10-8-15-5-4-12(10)16/h2-3,7,10,15H,4-6,8H2,1H3
InChIKeyQBRYGHVINXTWJY-UHFFFAOYSA-N
XLogP2.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2,5-dione
CID 82159776
(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]azepane-2,5-dione
CID 70922310
3-[(5-chloro-2-methoxyphenyl)methyl]morpholine
CID 82293165
(3R,6S)-3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione
CID 66935170
4-chloro-2-(fluoromethyl)-1-methoxybenzene
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CID 626547
2-[(5-fluoro-2-methoxyphenyl)methyl]cyclohexan-1-one
CID 82083610
4-[(5-chloro-2-methoxyphenyl)methyl]-4-fluoropiperidine
CID 112563142
4-[2-(5-chloro-2-methoxyphenyl)ethyl]piperidine
CID 75357498
1-(5-chloro-2-methoxyphenyl)-2-piperidin-3-ylpropan-2-ol
CID 65145742
4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-2-one
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CID 106468696

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one (CID 82298629) is 3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one is COc1ccc(Cl)cc1CC1CNCCC1=O.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one?
The InChIKey is QBRYGHVINXTWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-17-13-3-2-11(14)7-9(13)6-10-8-15-5-4-12(10)16/h2-3,7,10,15H,4-6,8H2,1H3.
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one?
3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one has a molecular weight of 253.73 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one is sourced from PubChem (CID 82298629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).