2,7-diamino-4-phenyl-4H-chromene-3-carbonitrile

• ChemBase ID: 14092
• Molecular Formular: C16H13N3O
• Molecular Mass: 263.29392
• Monoisotopic Mass: 263.10586205
• SMILES: C1(c2c(OC(=C1C#N)N)cc(cc2)N)c1ccccc1
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1ccccc1)ccc(c2)N
• InChI: InChI=1S/C16H13N3O/c17-9-13-15(10-4-2-1-3-5-10)12-7-6-11(18)8-14(12)20-16(13)19/h1-8,15H,18-19H2
• InChIKey: WGEMWNLLRMXKMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-diamino-4-phenyl-4H-chromene-3-carbonitrile
• IUPAC Traditional name: 2,7-diamino-4-phenyl-4H-chromene-3-carbonitrile
• Synonyms: 2,7-Diamino-4-phenyl-4H-chromene-3-carbonitrile

Database IDs

• MDL Number: MFCD00235202
• PubChem SID: 160977399
• PubChem CID: 2838837

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1993334
• LogD (pH = 7.4): 2.2044127
• Log P: 2.204478
• Molar Refractivity: 87.7834 cm^3
• Polarizability: 29.10486 Å^3
• Polar Surface Area: 85.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false