3-ethyl-1-(4-methylidene-2-oxocyclohexyl)-2H-pyrrol-5-one

C13H17NO2 — CID 165110468

IUPAC3-ethyl-1-(4-methylidene-2-oxocyclohexyl)-2H-pyrrol-5-one
SMILESC=C1CCC(N2CC(CC)=CC2=O)C(=O)C1
InChIInChI=1S/C13H17NO2/c1-3-10-7-13(16)14(8-10)11-5-4-9(2)6-12(11)15/h7,11H,2-6,8H2,1H3
InChIKeyZWARPLXQHSMUPN-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.84
Rot. Bonds2

About 3-ethyl-1-(4-methylidene-2-oxocyclohexyl)-2H-pyrrol-5-one

3-ethyl-1-(4-methylidene-2-oxocyclohexyl)-2H-pyrrol-5-one (PubChem CID 165110468) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-ethyl-1-(4-methylidene-2-oxocyclohexyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-ethyl-1-(4-methylidene-2-oxocyclohexyl)-2H-pyrrol-5-one
PubChem CID165110468
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-ethyl-1-(4-methylidene-2-oxocyclohexyl)-2H-pyrrol-5-one
SMILESC=C1CCC(N2CC(CC)=CC2=O)C(=O)C1
InChIInChI=1S/C13H17NO2/c1-3-10-7-13(16)14(8-10)11-5-4-9(2)6-12(11)15/h7,11H,2-6,8H2,1H3
InChIKeyZWARPLXQHSMUPN-UHFFFAOYSA-N
XLogP1.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.84
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 3-ethyl-1-(4-methylidene-2-oxocyclohexyl)-2H-pyrrol-5-one?
The IUPAC name of 3-ethyl-1-(4-methylidene-2-oxocyclohexyl)-2H-pyrrol-5-one (CID 165110468) is 3-ethyl-1-(4-methylidene-2-oxocyclohexyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-ethyl-1-(4-methylidene-2-oxocyclohexyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-ethyl-1-(4-methylidene-2-oxocyclohexyl)-2H-pyrrol-5-one is C=C1CCC(N2CC(CC)=CC2=O)C(=O)C1.
What is the InChIKey of 3-ethyl-1-(4-methylidene-2-oxocyclohexyl)-2H-pyrrol-5-one?
The InChIKey is ZWARPLXQHSMUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-10-7-13(16)14(8-10)11-5-4-9(2)6-12(11)15/h7,11H,2-6,8H2,1H3.
What are the key properties of 3-ethyl-1-(4-methylidene-2-oxocyclohexyl)-2H-pyrrol-5-one?
3-ethyl-1-(4-methylidene-2-oxocyclohexyl)-2H-pyrrol-5-one has a molecular weight of 219.28 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-methylidene-2-oxocyclohexyl)-2H-pyrrol-5-one is sourced from PubChem (CID 165110468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).