methyl 4-[(4-nitrophenyl)methyl]oxane-4-carboxylate

• ChemBase ID: 62179
• Molecular Formular: C14H17NO5
• Molecular Mass: 279.28848
• Monoisotopic Mass: 279.11067265
• SMILES: [N+](=O)(c1ccc(CC2(C(=O)OC)CCOCC2)cc1)[O-]
• Canonical SMILES: COC(=O)C1(CCOCC1)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H17NO5/c1-19-13(16)14(6-8-20-9-7-14)10-11-2-4-12(5-3-11)15(17)18/h2-5H,6-10H2,1H3
• InChIKey: YUOXVYJORIVZGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(4-nitrophenyl)methyl]oxane-4-carboxylate
• IUPAC Traditional name: methyl 4-[(4-nitrophenyl)methyl]oxane-4-carboxylate
• Synonyms: 4-(4-Nitro-benzyl)-tetrahydro-pyran-4-carboxylic acid methyl ester

Database IDs

• MDL Number: MFCD15143157
• PubChem SID: 162027918
• PubChem CID: 46949947

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4179254
• LogD (pH = 7.4): 2.4179254
• Log P: 2.4179254
• Molar Refractivity: 72.6852 cm^3
• Polarizability: 27.711199 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false