1-[2-(cyclohexen-1-yl)ethyl]pyrrolidine-2,5-dione

C12H17NO2 — CID 2245693

IUPAC1-[2-(cyclohexen-1-yl)ethyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCC1=CCCCC1
InChIInChI=1S/C12H17NO2/c14-11-6-7-12(15)13(11)9-8-10-4-2-1-3-5-10/h4H,1-3,5-9H2
InChIKeyVLLXJEYVYCSHTG-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.03
Rot. Bonds3

About 1-[2-(cyclohexen-1-yl)ethyl]pyrrolidine-2,5-dione

1-[2-(cyclohexen-1-yl)ethyl]pyrrolidine-2,5-dione (PubChem CID 2245693) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]pyrrolidine-2,5-dione
PubChem CID2245693
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCC1=CCCCC1
InChIInChI=1S/C12H17NO2/c14-11-6-7-12(15)13(11)9-8-10-4-2-1-3-5-10/h4H,1-3,5-9H2
InChIKeyVLLXJEYVYCSHTG-UHFFFAOYSA-N
XLogP2.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]pyrrolidine-2,5-dione (CID 2245693) is 1-[2-(cyclohexen-1-yl)ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1CCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]pyrrolidine-2,5-dione?
The InChIKey is VLLXJEYVYCSHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c14-11-6-7-12(15)13(11)9-8-10-4-2-1-3-5-10/h4H,1-3,5-9H2.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]pyrrolidine-2,5-dione?
1-[2-(cyclohexen-1-yl)ethyl]pyrrolidine-2,5-dione has a molecular weight of 207.27 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2245693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).