5-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbaldehyde
Basic information
- CAS
89045-84-1- Standard SMILES
O=CN1CCc2cc3c(cc2C1Cc1cc2c(cc1Br)OCO2)OCO3- InChIKey
BPWADSJCUFLHRS-UHFFFAOYSA-N- Molecular formula
- C19H16BrNO5
- Average molar mass
- 418.2 g/mol
- Monoisotopic mass
- 417.02119
Names & identifiers
- Preferred name
- 5-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbaldehyde
- IUPAC
- 5-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbaldehyde
Names & synonyms
89045-84-1NSC2795415-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbaldehydeDTXSID10314004NSC-2795415-[(6-Bromo-2H-1,3-benzodioxol-5-yl)methyl]-7,8-dihydro-2H-[1,3]dioxolo[4,5-g]isoquinoline-6(5H)-carbaldehyde
Database identifiers
- CAS
89045-84-1- PubChem CID
- 322381
- DTXSID
DTXSID10314004
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 57.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 536
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Related reactions
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Compound notes
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