2-ethyl-5,6-dimethyl-3-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione

C14H19NO2 — CID 138515759

IUPAC2-ethyl-5,6-dimethyl-3-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
SMILESCCC1=C(N2CCCC2)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C14H19NO2/c1-4-11-12(15-7-5-6-8-15)14(17)10(3)9(2)13(11)16/h4-8H2,1-3H3
InChIKeyHAOJVGNISZKTRS-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.23
Rot. Bonds2

About 2-ethyl-5,6-dimethyl-3-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione

2-ethyl-5,6-dimethyl-3-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 138515759) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-ethyl-5,6-dimethyl-3-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-ethyl-5,6-dimethyl-3-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID138515759
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-ethyl-5,6-dimethyl-3-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
SMILESCCC1=C(N2CCCC2)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C14H19NO2/c1-4-11-12(15-7-5-6-8-15)14(17)10(3)9(2)13(11)16/h4-8H2,1-3H3
InChIKeyHAOJVGNISZKTRS-UHFFFAOYSA-N
XLogP2.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,6-dimethyl-3-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-ethyl-5,6-dimethyl-3-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione (CID 138515759) is 2-ethyl-5,6-dimethyl-3-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-ethyl-5,6-dimethyl-3-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-ethyl-5,6-dimethyl-3-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione is CCC1=C(N2CCCC2)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2-ethyl-5,6-dimethyl-3-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is HAOJVGNISZKTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-4-11-12(15-7-5-6-8-15)14(17)10(3)9(2)13(11)16/h4-8H2,1-3H3.
What are the key properties of 2-ethyl-5,6-dimethyl-3-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?
2-ethyl-5,6-dimethyl-3-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 233.31 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,6-dimethyl-3-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 138515759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).