λ2-iron(2+) ion 3-(6-nitro-1H-1,3-benzodiazol-2-yl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 298907
• Molecular Formular: C17H13FeN3O2
• Molecular Mass: 347.14902
• Monoisotopic Mass: 347.03571417
• SMILES: c12[nH]c(nc1ccc(c2)[N+](=O)[O-])C1=C[CH-]C=C1.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.[O-][N+](=O)c1ccc2c(c1)[nH]c(n2)C1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/C12H8N3O2.C5H5.Fe/c16-15(17)9-5-6-10-11(7-9)14-12(13-10)8-3-1-2-4-8;1-2-4-5-3-1;/h1-7H,(H,13,14);1-5H;/q2*-1;+2
• InChIKey: KSDOPNMQISCPKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-(6-nitro-1H-1,3-benzodiazol-2-yl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-(5-nitro-3H-1,3-benzodiazol-2-yl)cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: 2-Ferrocenyl-6-nitrobenzimidazole; 2-二茂铁-6-硝基苯并咪唑

Database IDs

• MDL Number: MFCD20265347
• PubChem SID: 180684438
• PubChem CID: 73995978

CALCULATED PROPERTIES

• Acid pKa: 11.011768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5898128
• LogD (pH = 7.4): 2.6182158
• Log P: 3.5969
• Molar Refractivity: 72.0476 cm^3
• Polarizability: 25.110456 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%