2-(dimethylamino)-2,3-dihydro-1H-indene-2-carbonitrile

• ChemBase ID: 288767
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: N#CC1(N(C)C)Cc2c(cccc2)C1
• Canonical SMILES: CN(C1(C#N)Cc2c(C1)cccc2)C
• InChI: InChI=1S/C12H14N2/c1-14(2)12(9-13)7-10-5-3-4-6-11(10)8-12/h3-6H,7-8H2,1-2H3
• InChIKey: FPWMZWBVJMHLRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2,3-dihydro-1H-indene-2-carbonitrile
• IUPAC Traditional name: 2-(dimethylamino)-1,3-dihydroindene-2-carbonitrile
• Synonyms: 2-(Dimethylamino)-2,3-dihydro-1H-indene-2-carbonitrile

Database IDs

• CAS Number: 1157501-60-4
• PubChem SID: 180674298
• PubChem CID: 43809139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7182268
• LogD (pH = 7.4): 2.0603487
• Log P: 2.0670388
• Molar Refractivity: 57.4392 cm^3
• Polarizability: 22.032742 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%