3-(cyclohexanecarbonyl)-1-ethenyl-3-methylpyrrolidin-2-one

C14H21NO2 — CID 134877223

IUPAC3-(cyclohexanecarbonyl)-1-ethenyl-3-methylpyrrolidin-2-one
SMILESC=CN1CCC(C)(C(=O)C2CCCCC2)C1=O
InChIInChI=1S/C14H21NO2/c1-3-15-10-9-14(2,13(15)17)12(16)11-7-5-4-6-8-11/h3,11H,1,4-10H2,2H3
InChIKeyDNKLNTDHGRCNMC-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.52
Rot. Bonds3

About 3-(cyclohexanecarbonyl)-1-ethenyl-3-methylpyrrolidin-2-one

3-(cyclohexanecarbonyl)-1-ethenyl-3-methylpyrrolidin-2-one (PubChem CID 134877223) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(cyclohexanecarbonyl)-1-ethenyl-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(cyclohexanecarbonyl)-1-ethenyl-3-methylpyrrolidin-2-one
PubChem CID134877223
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-(cyclohexanecarbonyl)-1-ethenyl-3-methylpyrrolidin-2-one
SMILESC=CN1CCC(C)(C(=O)C2CCCCC2)C1=O
InChIInChI=1S/C14H21NO2/c1-3-15-10-9-14(2,13(15)17)12(16)11-7-5-4-6-8-11/h3,11H,1,4-10H2,2H3
InChIKeyDNKLNTDHGRCNMC-UHFFFAOYSA-N
XLogP2.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexanecarbonyl)-1-ethenyl-3-methylpyrrolidin-2-one?
The IUPAC name of 3-(cyclohexanecarbonyl)-1-ethenyl-3-methylpyrrolidin-2-one (CID 134877223) is 3-(cyclohexanecarbonyl)-1-ethenyl-3-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(cyclohexanecarbonyl)-1-ethenyl-3-methylpyrrolidin-2-one?
The canonical SMILES for 3-(cyclohexanecarbonyl)-1-ethenyl-3-methylpyrrolidin-2-one is C=CN1CCC(C)(C(=O)C2CCCCC2)C1=O.
What is the InChIKey of 3-(cyclohexanecarbonyl)-1-ethenyl-3-methylpyrrolidin-2-one?
The InChIKey is DNKLNTDHGRCNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-15-10-9-14(2,13(15)17)12(16)11-7-5-4-6-8-11/h3,11H,1,4-10H2,2H3.
What are the key properties of 3-(cyclohexanecarbonyl)-1-ethenyl-3-methylpyrrolidin-2-one?
3-(cyclohexanecarbonyl)-1-ethenyl-3-methylpyrrolidin-2-one has a molecular weight of 235.33 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexanecarbonyl)-1-ethenyl-3-methylpyrrolidin-2-one is sourced from PubChem (CID 134877223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).