2H-chromene-3-carbonitrile

• ChemBase ID: 250468
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: C1(=Cc2c(OC1)cccc2)C#N
• Canonical SMILES: N#CC1=Cc2c(OC1)cccc2
• InChI: InChI=1S/C10H7NO/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-5H,7H2
• InChIKey: NQOLOKKZYCSJRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-chromene-3-carbonitrile
• IUPAC Traditional name: 2H-chromene-3-carbonitrile
• Synonyms: 2H-chromene-3-carbonitrile

Database IDs

• CAS Number: 57543-66-5
• MDL Number: MFCD00202019
• PubChem SID: 164306378
• PubChem CID: 42438

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8363869
• LogD (pH = 7.4): 1.8363869
• Log P: 1.8363869
• Molar Refractivity: 46.3729 cm^3
• Polarizability: 17.313147 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.84

Product Information

• Purity: 95%; 98%