3-(pyrazin-2-yl)benzaldehyde

• ChemBase ID: 76245
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: n1ccncc1c1cc(ccc1)C=O
• Canonical SMILES: O=Cc1cccc(c1)c1cnccn1
• InChI: InChI=1S/C11H8N2O/c14-8-9-2-1-3-10(6-9)11-7-12-4-5-13-11/h1-8H
• InChIKey: CLHDOSZCXSKSSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrazin-2-yl)benzaldehyde
• IUPAC Traditional name: 3-(pyrazin-2-yl)benzaldehyde
• Synonyms: 3-pyrazin-2-ylbenzaldehyde

Database IDs

• MDL Number: MFCD03002064
• PubChem SID: 162041152
• PubChem CID: 3862435

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2834736
• LogD (pH = 7.4): 1.283479
• Log P: 1.283479
• Molar Refractivity: 53.0924 cm^3
• Polarizability: 21.407238 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true