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

• ChemBase ID: 267491
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: C1(c2c(OCC1)cccc2)(C#N)N
• Canonical SMILES: N#CC1(N)CCOc2c1cccc2
• InChI: InChI=1S/C10H10N2O/c11-7-10(12)5-6-13-9-4-2-1-3-8(9)10/h1-4H,5-6,12H2
• InChIKey: SIYWOPPXFFTVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09805562
• PubChem SID: 164323401
• PubChem CID: 14989925

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22761065
• LogD (pH = 7.4): 0.6445909
• Log P: 0.6536242
• Molar Refractivity: 48.6649 cm^3
• Polarizability: 19.001463 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.345

Product Information

• Purity: 95%