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

C10H13NO2 — CID 89228559

IUPAC3-cyclopropyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione
SMILESCCN(C)c1c(C2CC2)c(=O)c1=O
InChIInChI=1S/C10H13NO2/c1-3-11(2)8-7(6-4-5-6)9(12)10(8)13/h6H,3-5H2,1-2H3
InChIKeyXYYSMAZUIGDUGF-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.62
Rot. Bonds3

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

3-cyclopropyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 89228559) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-cyclopropyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-cyclopropyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione
PubChem CID89228559
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3-cyclopropyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione
SMILESCCN(C)c1c(C2CC2)c(=O)c1=O
InChIInChI=1S/C10H13NO2/c1-3-11(2)8-7(6-4-5-6)9(12)10(8)13/h6H,3-5H2,1-2H3
InChIKeyXYYSMAZUIGDUGF-UHFFFAOYSA-N
XLogP0.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.62
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-cyclopropyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-cyclopropyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione (CID 89228559) is 3-cyclopropyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-cyclopropyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-cyclopropyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione is CCN(C)c1c(C2CC2)c(=O)c1=O.
What is the InChIKey of 3-cyclopropyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is XYYSMAZUIGDUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-3-11(2)8-7(6-4-5-6)9(12)10(8)13/h6H,3-5H2,1-2H3.
What are the key properties of 3-cyclopropyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione?
3-cyclopropyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 179.22 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 89228559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).