7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridine-8-carbonitrile

• ChemBase ID: 65530
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: c1(cnc2c(c1C#N)OCCO2)Cl
• Canonical SMILES: N#Cc1c(Cl)cnc2c1OCCO2
• InChI: InChI=1S/C8H5ClN2O2/c9-6-4-11-8-7(5(6)3-10)12-1-2-13-8/h4H,1-2H2
• InChIKey: LOIMLLOKNWNFFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridine-8-carbonitrile
• IUPAC Traditional name: 7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridine-8-carbonitrile
• Synonyms: 7-Chloro-2,3-dihydro-[1,4]dioxino-[2,3-b]pyridine-8-carbonitrile; 7-Chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carbonitrile

Database IDs

• MDL Number: MFCD20487086
• PubChem SID: 162031269
• PubChem CID: 71299055

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3233043
• LogD (pH = 7.4): 1.3233043
• Log P: 1.3233043
• Molar Refractivity: 45.6984 cm^3
• Polarizability: 17.593903 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false