2-(2-amino-6-chloro-3-cyano-4H-chromen-4-yl)propanedinitrile

• ChemBase ID: 81535
• Molecular Formular: C13H7ClN4O
• Molecular Mass: 270.67388
• Monoisotopic Mass: 270.03083854
• SMILES: O1C(=C(C(c2cc(ccc12)Cl)C(C#N)C#N)C#N)N
• Canonical SMILES: N#CC(C1C(=C(N)Oc2c1cc(Cl)cc2)C#N)C#N
• InChI: InChI=1S/C13H7ClN4O/c14-8-1-2-11-9(3-8)12(7(4-15)5-16)10(6-17)13(18)19-11/h1-3,7,12H,18H2
• InChIKey: LUHSXKVJMVDOMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-6-chloro-3-cyano-4H-chromen-4-yl)propanedinitrile
• IUPAC Traditional name: 2-(2-amino-6-chloro-3-cyano-4H-chromen-4-yl)propanedinitrile
• Synonyms: 2-(2-amino-6-chloro-3-cyano-4H-chromen-4-yl)malononitrile

Database IDs

• CAS Number: 175136-95-5
• MDL Number: MFCD00219023
• PubChem SID: 162068654
• PubChem CID: 2777426

CALCULATED PROPERTIES

• Acid pKa: 8.183754
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.477588
• LogD (pH = 7.4): 1.4136189
• Log P: 1.4785482
• Molar Refractivity: 78.3095 cm^3
• Polarizability: 25.519392 Å^3
• Polar Surface Area: 106.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true