7-oxocyclohepta-1,3,5-trien-1-yl N,N-dimethylcarbamate

• ChemBase ID: 189767
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(Oc1c(=O)ccccc1)N(C)C
• Canonical SMILES: CN(C(=O)Oc1cccccc1=O)C
• InChI: InChI=1S/C10H11NO3/c1-11(2)10(13)14-9-7-5-3-4-6-8(9)12/h3-7H,1-2H3
• InChIKey: RVODFEPDMQRXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxocyclohepta-1,3,5-trien-1-yl N,N-dimethylcarbamate
• IUPAC Traditional name: 7-oxocyclohepta-1,3,5-trien-1-yl N,N-dimethylcarbamate

Database IDs

• PubChem SID: 164245677
• PubChem CID: 767421

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1121302
• LogD (pH = 7.4): 1.1121302
• Log P: 1.1121302
• Molar Refractivity: 55.7406 cm^3
• Polarizability: 19.69092 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds