4-bromo-1H-pyrrole-2-carbonitrile

• ChemBase ID: 309905
• Molecular Formular: C5H3BrN2
• Molecular Mass: 170.99472
• Monoisotopic Mass: 169.94796011
• SMILES: [nH]1c(cc(c1)Br)C#N
• Canonical SMILES: Brc1cc([nH]c1)C#N
• InChI: InChI=1S/C5H3BrN2/c6-4-1-5(2-7)8-3-4/h1,3,8H
• InChIKey: MDGARDUARHMMAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 4-bromo-1H-pyrrole-2-carbonitrile
• Synonyms: 4-bromo-1H-pyrrole-2-carbonitrile

Database IDs

• CAS Number: 1221435-18-2
• MDL Number: MFCD20502410

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5979798
• LogD (pH = 7.4): 1.5979773
• Log P: 1.5979799
• Molar Refractivity: 34.0387 cm^3
• Polarizability: 12.806973 Å^3
• Polar Surface Area: 39.58 Å^2