methyl N-methyl-N-(4-nitrophenyl)carbamate

• ChemBase ID: 262396
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: [N+](=O)(c1ccc(N(C(=O)OC)C)cc1)[O-]
• Canonical SMILES: COC(=O)N(c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H10N2O4/c1-10(9(12)15-2)7-3-5-8(6-4-7)11(13)14/h3-6H,1-2H3
• InChIKey: ZEGDJJPODOSUOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-methyl-N-(4-nitrophenyl)carbamate
• IUPAC Traditional name: methyl N-methyl-N-(4-nitrophenyl)carbamate
• Synonyms: methyl N-methyl-N-(4-nitrophenyl)carbamate

Database IDs

• MDL Number: MFCD12913151
• PubChem SID: 164318306
• PubChem CID: 610793

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6342975
• LogD (pH = 7.4): 1.6342976
• Log P: 1.6342976
• Molar Refractivity: 52.9852 cm^3
• Polarizability: 19.699635 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 1.27

Product Information

• Purity: 95%