4-nitro-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzene-1,2-dicarbonitrile

• ChemBase ID: 189462
• Molecular Formular: C19H15N5O3
• Molecular Mass: 361.3541
• Monoisotopic Mass: 361.11748937
• SMILES: c1([N+](=O)[O-])c(N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)cc(c(c1)C#N)C#N
• Canonical SMILES: N#Cc1cc([N+](=O)[O-])c(cc1C#N)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H15N5O3/c20-7-13-5-17(18(24(26)27)6-14(13)8-21)22-9-12-4-15(11-22)16-2-1-3-19(25)23(16)10-12/h1-3,5-6,12,15H,4,9-11H2
• InChIKey: BMAFYQCEWBHPNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]benzene-1,2-dicarbonitrile
• IUPAC Traditional name: 4-nitro-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]benzene-1,2-dicarbonitrile

Database IDs

• PubChem SID: 164245372
• PubChem CID: 7096252

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.646491
• LogD (pH = 7.4): 1.646491
• Log P: 1.646491
• Molar Refractivity: 101.4894 cm^3
• Polarizability: 35.84471 Å^3
• Polar Surface Area: 116.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds