1-Oxo-2-phenyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
Basic information
- CAS
14691-95-3- Standard SMILES
O=C(O)C1C2C=CC3(CN(c4ccccc4)C(=O)C13)O2- InChIKey
JBIMAHPIXSSPOO-UHFFFAOYSA-N- Molecular formula
- C15H13NO4
- Average molar mass
- 271.27 g/mol
- Monoisotopic mass
- 271.0844579
Names & identifiers
- Preferred name
- 1-Oxo-2-phenyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
- IUPAC
- 4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
- English name
- 4-Oxo-3-phenyl-10-oxa-3-aza-tricyclo[5.2.1.0(1,5)]dec-8-ene-6-carboxylic acid
- Molecular formula
- C15H13NO4
- Molecular weight
- 271.27
Names & synonyms
14691-95-31-oxo-2-phenyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid4-Oxo-3-phenyl-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.0(1),?]dec-8-ene-6-carboxylic acid4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.0(1),]dec-8-ene-6-carboxylic acid4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.0<1,5>]dec-8-ene-6-carboxylic acidChemDiv2_004025Cambridge id 6640144DTXSID801134062HMS1380G21BBL009843
Show more names
TIMTEC-BB SBB0121504-Oxo-3-phenyl-10-oxa-3-aza-tricyclo[5.2.1.0(1,5)]dec-8-ene-6-carboxylic acid3a,6-Epoxy-3aH-isoindole-7-carboxylic acid, 1,2,3,6,7,7a-hexahydro-1-oxo-2-phenyl-
SBB012150STK060910AKOS000300142AKOS001060366AKOS022061366CCG-1105104-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acidIDI1_002740
Database identifiers
- CAS
14691-95-3- PubChem CID
- 2772089
- DTXSID
DTXSID801134062
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 496
Physicochemical properties
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
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Related reactions
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Compound notes
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