1-formylnaphthalen-2-yl 3-nitrobenzoate

• ChemBase ID: 228967
• Molecular Formular: C18H11NO5
• Molecular Mass: 321.28364
• Monoisotopic Mass: 321.06372246
• SMILES: [N+](=O)(c1cc(C(=O)Oc2c(c3c(cc2)cccc3)C=O)ccc1)[O-]
• Canonical SMILES: O=Cc1c(ccc2c1cccc2)OC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C18H11NO5/c20-11-16-15-7-2-1-4-12(15)8-9-17(16)24-18(21)13-5-3-6-14(10-13)19(22)23/h1-11H
• InChIKey: RZYSYAIQDLKLNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-formylnaphthalen-2-yl 3-nitrobenzoate
• IUPAC Traditional name: 1-formylnaphthalen-2-yl 3-nitrobenzoate
• Synonyms: 3-Nitro-benzoic acid 1-formyl-naphthalen-2-yl ester

Database IDs

• MDL Number: MFCD02720606
• PubChem SID: 164284877
• PubChem CID: 804803

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2766447
• LogD (pH = 7.4): 4.2766447
• Log P: 4.2766447
• Molar Refractivity: 88.2198 cm^3
• Polarizability: 33.734035 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.255

Product Information

• Purity: 95%