2,5-dichloro-6-cyclopropylpyridine-3-carbonitrile

• ChemBase ID: 42974
• Molecular Formular: C9H6Cl2N2
• Molecular Mass: 213.06334
• Monoisotopic Mass: 211.99080356
• SMILES: n1c(C2CC2)c(cc(c1Cl)C#N)Cl
• Canonical SMILES: N#Cc1cc(Cl)c(nc1Cl)C1CC1
• InChI: InChI=1S/C9H6Cl2N2/c10-7-3-6(4-12)9(11)13-8(7)5-1-2-5/h3,5H,1-2H2
• InChIKey: RSJNNKDEFYGNAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-6-cyclopropylpyridine-3-carbonitrile
• IUPAC Traditional name: 2,5-dichloro-6-cyclopropylpyridine-3-carbonitrile
• Synonyms: 2,5-Dichloro-6-cyclopropylnicotinonitrile

Database IDs

• MDL Number: MFCD11840988
• PubChem SID: 162047737
• PubChem CID: 40148047

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9511025
• LogD (pH = 7.4): 2.9511025
• Log P: 2.9511025
• Molar Refractivity: 52.2843 cm^3
• Polarizability: 19.87481 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%