(2,3-dihydro-1H-inden-1-ylidene)amino 3-chloro-2,2-dimethylpropanoate

• ChemBase ID: 81531
• Molecular Formular: C14H16ClNO2
• Molecular Mass: 265.73534
• Monoisotopic Mass: 265.08695644
• SMILES: N(=C\1/c2ccccc2CC1)\OC(=O)C(CCl)(C)C
• Canonical SMILES: ClCC(C(=O)O/N=C/1\CCc2c1cccc2)(C)C
• InChI: InChI=1S/C14H16ClNO2/c1-14(2,9-15)13(17)18-16-12-8-7-10-5-3-4-6-11(10)12/h3-6H,7-9H2,1-2H3
• InChIKey: DKVNQYOCKZZFHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1H-inden-1-ylidene)amino 3-chloro-2,2-dimethylpropanoate
• IUPAC Traditional name: 2,3-dihydroinden-1-ylideneamino 3-chloro-2,2-dimethylpropanoate
• Synonyms: 1-{[(3-chloro-2,2-dimethylpropanoyl)oxy]imino}indane

Database IDs

• MDL Number: MFCD00661928
• PubChem SID: 162068650
• PubChem CID: 9582174

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8622267
• LogD (pH = 7.4): 3.8622851
• Log P: 3.8622859
• Molar Refractivity: 71.227 cm^3
• Polarizability: 27.561703 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true