2-amino-4-ethyl-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile

• ChemBase ID: 101590
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: c12c(OC(=C(C2CC)C#N)N)c2c(oc1=O)cccc2
• Canonical SMILES: CCC1C(=C(N)Oc2c1c(=O)oc1c2cccc1)C#N
• InChI: InChI=1S/C15H12N2O3/c1-2-8-10(7-16)14(17)20-13-9-5-3-4-6-11(9)19-15(18)12(8)13/h3-6,8H,2,17H2,1H3
• InChIKey: ASICXOLEJDTBNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-ethyl-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-ethyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• Synonyms: 2-amino-4-ethyl-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile

Database IDs

• CAS Number: 499785-45-4
• MDL Number: MFCD01578899
• PubChem SID: 162088220
• PubChem CID: 2813769

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.553254
• LogD (pH = 7.4): 1.5533619
• Log P: 1.5533632
• Molar Refractivity: 82.5758 cm^3
• Polarizability: 27.456167 Å^3
• Polar Surface Area: 85.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%