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

C11H17NO2 — CID 89228578

IUPAC3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione
SMILESCCN(C)c1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C11H17NO2/c1-6-12(5)8-7(11(2,3)4)9(13)10(8)14/h6H2,1-5H3
InChIKeyMDBKSVLKKMLVGQ-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.04
Rot. Bonds2

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

3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 89228578) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione
PubChem CID89228578
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione
SMILESCCN(C)c1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C11H17NO2/c1-6-12(5)8-7(11(2,3)4)9(13)10(8)14/h6H2,1-5H3
InChIKeyMDBKSVLKKMLVGQ-UHFFFAOYSA-N
XLogP1.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione (CID 89228578) is 3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione is 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?
The InChIKey is MDBKSVLKKMLVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-6-12(5)8-7(11(2,3)4)9(13)10(8)14/h6H2,1-5H3.
What are the key properties of 3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione?
3-tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 195.26 g/mol, XLogP of 1.04, 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 is sourced from PubChem (CID 89228578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).