3-amino-3,4-dihydro-2H-1-benzopyran-7-carbonitrile

• ChemBase ID: 802987
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1(cc2c(cc1)CC(CO2)N)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)OCC(C2)N
• InChI: InChI=1S/C10H10N2O/c11-5-7-1-2-8-4-9(12)6-13-10(8)3-7/h1-3,9H,4,6,12H2
• InChIKey: WKXMRIXGHCLXLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3,4-dihydro-2H-1-benzopyran-7-carbonitrile
• IUPAC Traditional name: 3-amino-3,4-dihydro-2H-1-benzopyran-7-carbonitrile
• Synonyms: 3-AMINO-3,4-DIHYDRO-2H-1-BENZOPYRAN-7-CARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9723285
• LogD (pH = 7.4): -0.7982592
• Log P: 0.9743425
• Molar Refractivity: 49.1724 cm^3
• Polarizability: 19.076286 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%