1-(5-acetylcyclohex-2-en-1-yl)pyrrolidin-2-one

C12H17NO2 — CID 87895287

IUPAC1-(5-acetylcyclohex-2-en-1-yl)pyrrolidin-2-one
SMILESCC(=O)C1CC=CC(N2CCCC2=O)C1
InChIInChI=1S/C12H17NO2/c1-9(14)10-4-2-5-11(8-10)13-7-3-6-12(13)15/h2,5,10-11H,3-4,6-8H2,1H3
InChIKeyPPEBQNIULAVKLR-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.53
Rot. Bonds2

About 1-(5-acetylcyclohex-2-en-1-yl)pyrrolidin-2-one

1-(5-acetylcyclohex-2-en-1-yl)pyrrolidin-2-one (PubChem CID 87895287) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 1-(5-acetylcyclohex-2-en-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-acetylcyclohex-2-en-1-yl)pyrrolidin-2-one
PubChem CID87895287
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name1-(5-acetylcyclohex-2-en-1-yl)pyrrolidin-2-one
SMILESCC(=O)C1CC=CC(N2CCCC2=O)C1
InChIInChI=1S/C12H17NO2/c1-9(14)10-4-2-5-11(8-10)13-7-3-6-12(13)15/h2,5,10-11H,3-4,6-8H2,1H3
InChIKeyPPEBQNIULAVKLR-UHFFFAOYSA-N
XLogP1.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-acetylcyclohex-2-en-1-yl)pyrrolidin-2-one?
The IUPAC name of 1-(5-acetylcyclohex-2-en-1-yl)pyrrolidin-2-one (CID 87895287) is 1-(5-acetylcyclohex-2-en-1-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-(5-acetylcyclohex-2-en-1-yl)pyrrolidin-2-one?
The canonical SMILES for 1-(5-acetylcyclohex-2-en-1-yl)pyrrolidin-2-one is CC(=O)C1CC=CC(N2CCCC2=O)C1.
What is the InChIKey of 1-(5-acetylcyclohex-2-en-1-yl)pyrrolidin-2-one?
The InChIKey is PPEBQNIULAVKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9(14)10-4-2-5-11(8-10)13-7-3-6-12(13)15/h2,5,10-11H,3-4,6-8H2,1H3.
What are the key properties of 1-(5-acetylcyclohex-2-en-1-yl)pyrrolidin-2-one?
1-(5-acetylcyclohex-2-en-1-yl)pyrrolidin-2-one has a molecular weight of 207.27 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetylcyclohex-2-en-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 87895287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).