1-(4-nitrobenzoyl)-1,2-diazinane

• ChemBase ID: 45236
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: c1(ccc(cc1)C(=O)N1CCCCN1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])N1CCCCN1
• InChI: InChI=1S/C11H13N3O3/c15-11(13-8-2-1-7-12-13)9-3-5-10(6-4-9)14(16)17/h3-6,12H,1-2,7-8H2
• InChIKey: PVERFKIXBCALFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrobenzoyl)-1,2-diazinane
• IUPAC Traditional name: 1-(4-nitrobenzoyl)-1,2-diazinane
• Synonyms: (4-nitrophenyl)[tetrahydro-1(2H)-pyridazinyl]methanone; (4-Nitrophenyl)[tetrahydro-1(2H)-pyridazinyl]-methanone

Database IDs

• MDL Number: MFCD13193114
• PubChem SID: 162049999
• PubChem CID: 45588419

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3074155
• LogD (pH = 7.4): 1.3203764
• Log P: 1.3205442
• Molar Refractivity: 73.7104 cm^3
• Polarizability: 23.139162 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105 °C; 103-105°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%