3-acetyl-1,3-dimethylpiperidin-4-one;toluene

C16H23NO2 — CID 158773280

IUPAC3-acetyl-1,3-dimethylpiperidin-4-one;toluene
SMILESCC(=O)C1(C)CN(C)CCC1=O.Cc1ccccc1
InChIInChI=1S/C9H15NO2.C7H8/c1-7(11)9(2)6-10(3)5-4-8(9)12;1-7-5-3-2-4-6-7/h4-6H2,1-3H3;2-6H,1H3
InChIKeyIQDLOMLUZWJEKZ-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.48
Rot. Bonds1

About 3-acetyl-1,3-dimethylpiperidin-4-one;toluene

3-acetyl-1,3-dimethylpiperidin-4-one;toluene (PubChem CID 158773280) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-acetyl-1,3-dimethylpiperidin-4-one;toluene.

Molecular Properties

Compound Name3-acetyl-1,3-dimethylpiperidin-4-one;toluene
PubChem CID158773280
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-acetyl-1,3-dimethylpiperidin-4-one;toluene
SMILESCC(=O)C1(C)CN(C)CCC1=O.Cc1ccccc1
InChIInChI=1S/C9H15NO2.C7H8/c1-7(11)9(2)6-10(3)5-4-8(9)12;1-7-5-3-2-4-6-7/h4-6H2,1-3H3;2-6H,1H3
InChIKeyIQDLOMLUZWJEKZ-UHFFFAOYSA-N
XLogP2.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-3-benzyl-1-methylpiperidin-4-one
CID 21364075
acetic acid;benzene;ethane;toluene
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CID 158738724
sodium;propan-2-one;toluene;hydroxide
CID 174689078
acetic acid;ethane;toluene;yttrium
CID 158410874
benzoic acid;1-methylpiperidin-4-one
CID 155024090
2-benzhydryl-9-methyl-2,9-diazaspiro[4.5]decan-6-one
CID 130416499
acetyl(trimethyl)azanium;toluene;bromide
CID 174919648
hydroxysilane;toluene
CID 174524422
1-benzoyl-2,2-dimethylpyrrolidin-3-one
CID 66936289
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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1,3-dimethylpiperidin-4-one;toluene?
The IUPAC name of 3-acetyl-1,3-dimethylpiperidin-4-one;toluene (CID 158773280) is 3-acetyl-1,3-dimethylpiperidin-4-one;toluene.
What is the SMILES notation for 3-acetyl-1,3-dimethylpiperidin-4-one;toluene?
The canonical SMILES for 3-acetyl-1,3-dimethylpiperidin-4-one;toluene is CC(=O)C1(C)CN(C)CCC1=O.Cc1ccccc1.
What is the InChIKey of 3-acetyl-1,3-dimethylpiperidin-4-one;toluene?
The InChIKey is IQDLOMLUZWJEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.C7H8/c1-7(11)9(2)6-10(3)5-4-8(9)12;1-7-5-3-2-4-6-7/h4-6H2,1-3H3;2-6H,1H3.
What are the key properties of 3-acetyl-1,3-dimethylpiperidin-4-one;toluene?
3-acetyl-1,3-dimethylpiperidin-4-one;toluene has a molecular weight of 261.37 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1,3-dimethylpiperidin-4-one;toluene is sourced from PubChem (CID 158773280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).