3,3-dichloro-5-propan-2-ylpiperidin-2-one

C8H13Cl2NO — CID 130006906

IUPAC3,3-dichloro-5-propan-2-ylpiperidin-2-one
SMILESCC(C)C1CNC(=O)C(Cl)(Cl)C1
InChIInChI=1S/C8H13Cl2NO/c1-5(2)6-3-8(9,10)7(12)11-4-6/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyCVQFWIQQBJCXCA-UHFFFAOYSA-N
MW210.10 g/mol
LogP1.95
Rot. Bonds1

About 3,3-dichloro-5-propan-2-ylpiperidin-2-one

3,3-dichloro-5-propan-2-ylpiperidin-2-one (PubChem CID 130006906) has the molecular formula C8H13Cl2NO and a molecular weight of 210.10 g/mol. Its IUPAC name is 3,3-dichloro-5-propan-2-ylpiperidin-2-one.

Molecular Properties

Compound Name3,3-dichloro-5-propan-2-ylpiperidin-2-one
PubChem CID130006906
Molecular FormulaC8H13Cl2NO
Molecular Weight210.10 g/mol
Exact Mass209.04
IUPAC Name3,3-dichloro-5-propan-2-ylpiperidin-2-one
SMILESCC(C)C1CNC(=O)C(Cl)(Cl)C1
InChIInChI=1S/C8H13Cl2NO/c1-5(2)6-3-8(9,10)7(12)11-4-6/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyCVQFWIQQBJCXCA-UHFFFAOYSA-N
XLogP1.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.10
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-propan-2-ylpyrrolidin-2-one
CID 20976007
(1S,5S)-1-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-one
CID 55299406
3,3-dichloro-4-methylpyrrolidin-2-one
CID 15408499
6-propan-2-yl-1-azaspiro[3.3]heptan-2-one
CID 103565033
2,2-dimethyl-4-propan-2-ylpyrrolidine
CID 117269783
2,2-difluoro-4-propan-2-ylpyrrolidine
CID 137391619
(5S,8R)-8-propan-2-yl-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 177290980
7-propan-2-yl-5-azaspiro[2.5]octane
CID 118287950
5-amino-3,3-dimethylpiperidin-2-one
CID 131610906
3,3-difluoro-4-(2-methylpropyl)pyrrolidin-2-one;ethane
CID 177136285
(5S)-3,3-difluoro-5-propan-2-ylpyrrolidin-2-one
CID 167119865
(1S,10S)-10-methyl-1-(2-methylpropyl)-8-azatricyclo[4.3.1.03,10]decan-9-one
CID 90662195

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-5-propan-2-ylpiperidin-2-one?
The IUPAC name of 3,3-dichloro-5-propan-2-ylpiperidin-2-one (CID 130006906) is 3,3-dichloro-5-propan-2-ylpiperidin-2-one.
What is the SMILES notation for 3,3-dichloro-5-propan-2-ylpiperidin-2-one?
The canonical SMILES for 3,3-dichloro-5-propan-2-ylpiperidin-2-one is CC(C)C1CNC(=O)C(Cl)(Cl)C1.
What is the InChIKey of 3,3-dichloro-5-propan-2-ylpiperidin-2-one?
The InChIKey is CVQFWIQQBJCXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl2NO/c1-5(2)6-3-8(9,10)7(12)11-4-6/h5-6H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 3,3-dichloro-5-propan-2-ylpiperidin-2-one?
3,3-dichloro-5-propan-2-ylpiperidin-2-one has a molecular weight of 210.10 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-5-propan-2-ylpiperidin-2-one is sourced from PubChem (CID 130006906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).