6-methoxy-3,4-dihydronaphthalene-1-carbonitrile

• ChemBase ID: 291342
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: N#CC1=CCCc2c1ccc(OC)c2
• Canonical SMILES: N#CC1=CCCc2c1ccc(c2)OC
• InChI: InChI=1S/C12H11NO/c1-14-11-5-6-12-9(7-11)3-2-4-10(12)8-13/h4-7H,2-3H2,1H3
• InChIKey: NPULUKJLDRIOAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3,4-dihydronaphthalene-1-carbonitrile
• IUPAC Traditional name: 6-methoxy-3,4-dihydronaphthalene-1-carbonitrile
• Synonyms: 6-Methoxy-3,4-dihydronaphthalene-1-carbonitrile

Database IDs

• CAS Number: 6398-50-1
• MDL Number: MFCD13180481
• PubChem SID: 180676873
• PubChem CID: 3014466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.70431
• LogD (pH = 7.4): 2.70431
• Log P: 2.70431
• Molar Refractivity: 56.0985 cm^3
• Polarizability: 20.914673 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%