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

C12H15NO2 — CID 15664196

IUPAC2,3-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(N2CCCC2)=CC1=O
InChIInChI=1S/C12H15NO2/c1-8-9(2)12(15)10(7-11(8)14)13-5-3-4-6-13/h7H,3-6H2,1-2H3
InChIKeyRRBADWXXJCSCDD-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.45
Rot. Bonds1

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

2,3-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 15664196) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2,3-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID15664196
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2,3-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(N2CCCC2)=CC1=O
InChIInChI=1S/C12H15NO2/c1-8-9(2)12(15)10(7-11(8)14)13-5-3-4-6-13/h7H,3-6H2,1-2H3
InChIKeyRRBADWXXJCSCDD-UHFFFAOYSA-N
XLogP1.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.45
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 2,3-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione (CID 15664196) is 2,3-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(N2CCCC2)=CC1=O.
What is the InChIKey of 2,3-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is RRBADWXXJCSCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-8-9(2)12(15)10(7-11(8)14)13-5-3-4-6-13/h7H,3-6H2,1-2H3.
What are the key properties of 2,3-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?
2,3-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 205.26 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15664196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).