3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;ethane

C13H23NO2 — CID 143011937

IUPAC3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;ethane
SMILESCC.CCN(C)c1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C11H17NO2.C2H6/c1-6-12(5)8-7(11(2,3)4)9(13)10(8)14;1-2/h6H2,1-5H3;1-2H3
InChIKeyZKMLJZQCHQHVJA-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.06
Rot. Bonds2

About 3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;ethane

3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;ethane (PubChem CID 143011937) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;ethane.

Molecular Properties

Compound Name3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;ethane
PubChem CID143011937
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;ethane
SMILESCC.CCN(C)c1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C11H17NO2.C2H6/c1-6-12(5)8-7(11(2,3)4)9(13)10(8)14;1-2/h6H2,1-5H3;1-2H3
InChIKeyZKMLJZQCHQHVJA-UHFFFAOYSA-N
XLogP2.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;ethane?
The IUPAC name of 3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;ethane (CID 143011937) is 3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;ethane.
What is the SMILES notation for 3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;ethane?
The canonical SMILES for 3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;ethane is CC.CCN(C)c1c(C(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;ethane?
The InChIKey is ZKMLJZQCHQHVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2.C2H6/c1-6-12(5)8-7(11(2,3)4)9(13)10(8)14;1-2/h6H2,1-5H3;1-2H3.
What are the key properties of 3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;ethane?
3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;ethane has a molecular weight of 225.33 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione;ethane is sourced from PubChem (CID 143011937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).