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

• ChemBase ID: 81533
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: N(=C\1/c2ccccc2CC1)\OC(=O)CCl
• Canonical SMILES: ClCC(=O)O/N=C/1\CCc2c1cccc2
• InChI: InChI=1S/C11H10ClNO2/c12-7-11(14)15-13-10-6-5-8-3-1-2-4-9(8)10/h1-4H,5-7H2
• InChIKey: UTWOHTYFMIFTMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00830121
• PubChem SID: 162068652
• PubChem CID: 9582175

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5262446
• LogD (pH = 7.4): 2.5262723
• Log P: 2.5262725
• Molar Refractivity: 57.4521 cm^3
• Polarizability: 22.062561 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true