3-tert-butyl-4-(tert-butylamino)cyclobut-3-ene-1,2-dione

C12H19NO2 — CID 59009539

IUPAC3-tert-butyl-4-(tert-butylamino)cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C12H19NO2/c1-11(2,3)7-8(10(15)9(7)14)13-12(4,5)6/h13H,1-6H3
InChIKeyCULSOECYFXFTTK-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.79
Rot. Bonds1

About 3-tert-butyl-4-(tert-butylamino)cyclobut-3-ene-1,2-dione

3-tert-butyl-4-(tert-butylamino)cyclobut-3-ene-1,2-dione (PubChem CID 59009539) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-tert-butyl-4-(tert-butylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-tert-butyl-4-(tert-butylamino)cyclobut-3-ene-1,2-dione
PubChem CID59009539
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-tert-butyl-4-(tert-butylamino)cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C12H19NO2/c1-11(2,3)7-8(10(15)9(7)14)13-12(4,5)6/h13H,1-6H3
InChIKeyCULSOECYFXFTTK-UHFFFAOYSA-N
XLogP1.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
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-(tert-butylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-tert-butyl-4-(tert-butylamino)cyclobut-3-ene-1,2-dione (CID 59009539) is 3-tert-butyl-4-(tert-butylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-tert-butyl-4-(tert-butylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-tert-butyl-4-(tert-butylamino)cyclobut-3-ene-1,2-dione is CC(C)(C)Nc1c(C(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-tert-butyl-4-(tert-butylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is CULSOECYFXFTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-11(2,3)7-8(10(15)9(7)14)13-12(4,5)6/h13H,1-6H3.
What are the key properties of 3-tert-butyl-4-(tert-butylamino)cyclobut-3-ene-1,2-dione?
3-tert-butyl-4-(tert-butylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 209.29 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(tert-butylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 59009539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).