methyl 5-methyl-2-nitrobenzoate

• ChemBase ID: 78201
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: O=C(c1c(ccc(c1)C)[N+](=O)[O-])OC
• Canonical SMILES: COC(=O)c1cc(C)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c1-6-3-4-8(10(12)13)7(5-6)9(11)14-2/h3-5H,1-2H3
• InChIKey: KFOICDVZQKFCGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methyl-2-nitrobenzoate
• IUPAC Traditional name: methyl 5-methyl-2-nitrobenzoate
• Synonyms: 2-(Ethoxycarbonyl)-4-methylnitrobenzene; 3-(Ethoxycarbonyl)-4-nitrotoluene; Methyl 5-methyl-2-nitrobenzoate

Database IDs

• CAS Number: 20587-30-8
• MDL Number: MFCD00157275
• PubChem SID: 162043012
• PubChem CID: 3314122

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4301283
• LogD (pH = 7.4): 2.4301283
• Log P: 2.4301283
• Molar Refractivity: 50.4492 cm^3
• Polarizability: 18.455513 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant