3-(2-formyl-1H-pyrrol-1-yl)propanenitrile

• ChemBase ID: 91903
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: n1(CCC#N)cccc1C=O
• Canonical SMILES: N#CCCn1cccc1C=O
• InChI: InChI=1S/C8H8N2O/c9-4-2-6-10-5-1-3-8(10)7-11/h1,3,5,7H,2,6H2
• InChIKey: SUUQLYBKCBUSAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-formyl-1H-pyrrol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(2-formylpyrrol-1-yl)propanenitrile
• Synonyms: 1-(2-Cyanoethyl)-1H-pyrrole-2-carboxaldehyde; 1-(2-Cyanoethyl)-2-formyl-1H-pyrrole; 3-(2-Formyl-1H-pyrrol-1-yl)propanenitrile 97%; 3-(2-formyl-1H-pyrrol-1-yl)propanenitrile

Database IDs

• CAS Number: 43036-05-1
• MDL Number: MFCD02180764
• PubChem SID: 162078601
• PubChem CID: 2735853

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6822544
• LogD (pH = 7.4): 0.6822544
• Log P: 0.6822544
• Molar Refractivity: 41.9383 cm^3
• Polarizability: 15.308054 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-132°C/1.0mm

Safety Information

• Storage Warning: Toxic/Harmful/Store under Argon

Product Information

• Purity: 97%