3-Nitrophthalonitrile

• CAS: 51762-67-5
• Catalog Number: ACM51762675
• Category: Other Products
• Molecular Weight: 173.13g/mol
• Molecular Formula: C8H3N3O2
• IUPAC Name: 3-nitrobenzene-1,2-dicarbonitrile
• Canonical SMILES: C1=CC(=C(C(=C1)[N+](=O)[O-])C#N)C#N
• InChI: InChI=1S/C8H3N3O2/c9-4-6-2-1-3-8(11(12)13)7(6)5-10/h1-3H
• InChI Key: UZJZIZFCQFZDHP-UHFFFAOYSA-N
• Complexity: 302
• Covalently-Bonded Unit Count: 1
• EC Number: 450-650-8;610-727-0
• Exact Mass: 173.022526g/mol
• Formal Charge: 0
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Heavy Atom Count: 13
• Monoisotopic Mass: 173.022526g/mol
• Rotatable Bond Count: 0
• XLogP3: 0.7