methyl 4,5-dimethyl-2-nitrobenzoate

• ChemBase ID: 289305
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: O=C(OC)c1cc(C)c(C)cc1[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1cc(C)c(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C10H11NO4/c1-6-4-8(10(12)15-3)9(11(13)14)5-7(6)2/h4-5H,1-3H3
• InChIKey: BDRRSVADGVAMQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5-dimethyl-2-nitrobenzoate
• IUPAC Traditional name: methyl 4,5-dimethyl-2-nitrobenzoate
• Synonyms: Methyl 4,5-dimethyl-2-nitrobenzoate; Methyl 4,5-dimethyl-2-nitro-benzoate

Database IDs

• CAS Number: 90922-74-0
• MDL Number: MFCD09264530
• PubChem SID: 180674836
• PubChem CID: 53408628

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9435496
• LogD (pH = 7.4): 2.9435496
• Log P: 2.9435496
• Molar Refractivity: 54.4862 cm^3
• Polarizability: 20.207386 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%