methyl 2-(3-nitrophenyl)acetate

• ChemBase ID: 180102
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: C(=O)(Cc1cc(ccc1)[N+](=O)[O-])OC
• Canonical SMILES: COC(=O)Cc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c1-14-9(11)6-7-3-2-4-8(5-7)10(12)13/h2-5H,6H2,1H3
• InChIKey: BFGYITRIATVARH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-nitrophenyl)acetate
• IUPAC Traditional name: methyl 2-(3-nitrophenyl)acetate
• Synonyms: Methyl 3-nitrophenylacetate

Database IDs

• CAS Number: 10268-12-9
• PubChem SID: 164236012
• PubChem CID: 526967

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6968724
• LogD (pH = 7.4): 1.6968724
• Log P: 1.6968724
• Molar Refractivity: 49.4594 cm^3
• Polarizability: 18.547812 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true