1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-hydroxypiperidin-2-one

C13H19NO2 — CID 123450533

IUPAC1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-hydroxypiperidin-2-one
SMILESCC1=CCC(C)(N2CCCC(O)C2=O)C=C1
InChIInChI=1S/C13H19NO2/c1-10-5-7-13(2,8-6-10)14-9-3-4-11(15)12(14)16/h5-7,11,15H,3-4,8-9H2,1-2H3
InChIKeyTVLMGONLXIUGQX-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.63
Rot. Bonds1

About 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-hydroxypiperidin-2-one

1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-hydroxypiperidin-2-one (PubChem CID 123450533) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-hydroxypiperidin-2-one
PubChem CID123450533
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-hydroxypiperidin-2-one
SMILESCC1=CCC(C)(N2CCCC(O)C2=O)C=C1
InChIInChI=1S/C13H19NO2/c1-10-5-7-13(2,8-6-10)14-9-3-4-11(15)12(14)16/h5-7,11,15H,3-4,8-9H2,1-2H3
InChIKeyTVLMGONLXIUGQX-UHFFFAOYSA-N
XLogP1.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-hydroxypiperidin-2-one?
The IUPAC name of 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-hydroxypiperidin-2-one (CID 123450533) is 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-hydroxypiperidin-2-one.
What is the SMILES notation for 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-hydroxypiperidin-2-one?
The canonical SMILES for 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-hydroxypiperidin-2-one is CC1=CCC(C)(N2CCCC(O)C2=O)C=C1.
What is the InChIKey of 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-hydroxypiperidin-2-one?
The InChIKey is TVLMGONLXIUGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10-5-7-13(2,8-6-10)14-9-3-4-11(15)12(14)16/h5-7,11,15H,3-4,8-9H2,1-2H3.
What are the key properties of 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-hydroxypiperidin-2-one?
1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-hydroxypiperidin-2-one has a molecular weight of 221.30 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-hydroxypiperidin-2-one is sourced from PubChem (CID 123450533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).