4-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}benzamide

• ChemBase ID: 90356
• Molecular Formular: C14H14N2O5
• Molecular Mass: 290.27136
• Monoisotopic Mass: 290.09027156
• SMILES: NC(=O)c1ccc(cc1)NC=C1C(=O)OC(OC1=O)(C)C
• Canonical SMILES: NC(=O)c1ccc(cc1)NC=C1C(=O)OC(OC1=O)(C)C
• InChI: InChI=1S/C14H14N2O5/c1-14(2)20-12(18)10(13(19)21-14)7-16-9-5-3-8(4-6-9)11(15)17/h3-7,16H,1-2H3,(H2,15,17)
• InChIKey: GJBYPCPNZVIJLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}benzamide
• IUPAC Traditional name: 4-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}benzamide
• Synonyms: 4-{[(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}benzamide

Database IDs

• PubChem SID: 162104802
• PubChem CID: 4059190

CALCULATED PROPERTIES

• Acid pKa: 11.274429
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.98934567
• LogD (pH = 7.4): 0.9892914
• Log P: 0.9893465
• Molar Refractivity: 74.6551 cm^3
• Polarizability: 27.851543 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant