3-(morpholin-4-yl)-4-(pyrrolidin-1-yl)cyclobut-3-ene-1,2-dione

• ChemBase ID: 74208
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: N1(C2=C(N3CCOCC3)C(=O)C2=O)CCCC1
• Canonical SMILES: O=C1C(=O)C(=C1N1CCCC1)N1CCOCC1
• InChI: InChI=1S/C12H16N2O3/c15-11-9(13-3-1-2-4-13)10(12(11)16)14-5-7-17-8-6-14/h1-8H2
• InChIKey: INDCFFAROPASLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)-4-(pyrrolidin-1-yl)cyclobut-3-ene-1,2-dione
• IUPAC Traditional name: 3-(morpholin-4-yl)-4-(pyrrolidin-1-yl)cyclobut-3-ene-1,2-dione
• Synonyms: 3-(4-Morpholino)-4-pyrrolidino-3-cyclobutene-1,2-dione

Database IDs

• MDL Number: MFCD00205830
• PubChem SID: 162039127
• PubChem CID: 2737022

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.30813852
• LogD (pH = 7.4): 0.30815288
• Log P: 0.30815306
• Molar Refractivity: 64.8643 cm^3
• Polarizability: 23.573412 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251-253°C

Safety Information

• Storage Warning: Irritant