2λ4,1,3-benzoselenadiazole

• ChemBase ID: 251112
• Molecular Formular: C6H4N2Se
• Molecular Mass: 183.06936
• Monoisotopic Mass: 183.95396914
• SMILES: [se]1nc2c(n1)cccc2
• Canonical SMILES: c1ccc2c(c1)n[se]n2
• InChI: InChI=1S/C6H4N2Se/c1-2-4-6-5(3-1)7-9-8-6/h1-4H
• InChIKey: AYTPIVIDHMVGSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2λ^4,1,3-benzoselenadiazole
• IUPAC Traditional name: 2λ^4,1,3-benzoselenadiazole
• Synonyms: 2,1,3-benzoselenadiazol

Database IDs

• MDL Number: MFCD00612534
• PubChem SID: 164307022
• PubChem CID: 67503

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4493
• LogD (pH = 7.4): 2.4493
• Log P: 2.4493
• Molar Refractivity: 47.4339 cm^3
• Polarizability: 11.406938 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.818

Product Information

• Purity: 95%