4-amino-3,4-dihydro-2H-1-benzopyran-6-carbonitrile

• ChemBase ID: 806716
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: C1COc2ccc(cc2C1N)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)C(N)CCO2
• InChI: InChI=1S/C10H10N2O/c11-6-7-1-2-10-8(5-7)9(12)3-4-13-10/h1-2,5,9H,3-4,12H2
• InChIKey: CJCVXXBBYAULKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,4-dihydro-2H-1-benzopyran-6-carbonitrile
• IUPAC Traditional name: 4-amino-3,4-dihydro-2H-1-benzopyran-6-carbonitrile
• Synonyms: 4-AMINOCHROMANE-6-CARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1600041
• LogD (pH = 7.4): -0.84907526
• Log P: 0.74564105
• Molar Refractivity: 49.2828 cm^3
• Polarizability: 19.149216 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%