4-nitrophenyl N-ethyl-N-methylcarbamate

• ChemBase ID: 168656
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: c1cc(ccc1OC(=O)N(CC)C)[N+](=O)[O-]
• Canonical SMILES: CCN(C(=O)Oc1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C10H12N2O4/c1-3-11(2)10(13)16-9-6-4-8(5-7-9)12(14)15/h4-7H,3H2,1-2H3
• InChIKey: FDXHDTIKCTZVEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl N-ethyl-N-methylcarbamate
• IUPAC Traditional name: 4-nitrophenyl N-ethyl-N-methylcarbamate
• Synonyms: Ethylmethylcarbamic Acid 4-Nitrophenyl Ester; N-Ethyl-N-methyl-O-(4-nitrophenyl)carbamate

Database IDs

• CAS Number: 90870-20-5
• PubChem SID: 162262788
• PubChem CID: 46781556

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9911056
• LogD (pH = 7.4): 1.9911056
• Log P: 1.9911056
• Molar Refractivity: 57.7338 cm^3
• Polarizability: 21.514828 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Brown Solid