5-bromo-2-chloro-6-cyclopropylpyridine-3-carbonitrile

• ChemBase ID: 51048
• Molecular Formular: C9H6BrClN2
• Molecular Mass: 257.51434
• Monoisotopic Mass: 255.94028788
• SMILES: n1c(C2CC2)c(cc(c1Cl)C#N)Br
• Canonical SMILES: N#Cc1cc(Br)c(nc1Cl)C1CC1
• InChI: InChI=1S/C9H6BrClN2/c10-7-3-6(4-12)9(11)13-8(7)5-1-2-5/h3,5H,1-2H2
• InChIKey: HMPGYZPQKZNNPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-6-cyclopropylpyridine-3-carbonitrile
• IUPAC Traditional name: 5-bromo-2-chloro-6-cyclopropylpyridine-3-carbonitrile
• Synonyms: 5-Bromo-2-chloro-6-cyclopropylnicotinonitrile; 5-Bromo-2-chloro-6-cyclopropylpyridine-3-carbonitrile; 5-Bromo-2-chloro-6-cyclopropylnicotinonitrile 95+%

Database IDs

• MDL Number: MFCD14584776
• PubChem SID: 162055811
• PubChem CID: 49757497

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1158104
• LogD (pH = 7.4): 3.1158104
• Log P: 3.1158104
• Molar Refractivity: 55.1023 cm^3
• Polarizability: 20.862698 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%