7-oxo-7H-benzo[de]pyrazolo[5,1-a]isoquinoline-10,11-dicarboxylic acid
Basic information
- CAS
40331-21-3- Standard SMILES
O=C(O)c1nn2c(=O)c3cccc4cccc(c43)c2c1C(=O)O- InChIKey
GIHFITKKGLIRLP-UHFFFAOYSA-N- Molecular formula
- C16H8N2O5
- Average molar mass
- 308.24 g/mol
- Monoisotopic mass
- 308.04332136
Names & identifiers
- Preferred name
- 7-oxo-7H-benzo[de]pyrazolo[5,1-a]isoquinoline-10,11-dicarboxylic acid
- IUPAC
- 15-oxo-13,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,12-heptaene-11,12-dicarboxylic acid
Names & synonyms
40331-21-3NSC174769DTXSID403062507-oxo-7H-benzo[de]pyrazolo[5,1-a]isoquinoline-10,11-dicarboxylic acidNSC-174769
Database identifiers
- CAS
40331-21-3- PubChem CID
- 300396
- DTXSID
DTXSID40306250
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 565
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Compound notes
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