1,2,3,4-Benzotetrazine-1,2-dicarboxylic acid, 3,5,6,7,8,8a-hexahydro-3-phenyl-, dimethyl ester
Basic information
- CAS
71700-31-7- Standard SMILES
COC(=O)N1C2CCCCC2=NN(c2ccccc2)N1C(=O)OC- InChIKey
CCHUVLCKUCBTMV-UHFFFAOYSA-N- Molecular formula
- C16H20N4O4
- Average molar mass
- 332.35 g/mol
- Monoisotopic mass
- 332.14845513
Names & identifiers
- Preferred name
- 1,2,3,4-Benzotetrazine-1,2-dicarboxylic acid, 3,5,6,7,8,8a-hexahydro-3-phenyl-, dimethyl ester
- IUPAC
- dimethyl 3-phenyl-6,7,8,8a-tetrahydro-5H-1,2,3,4-benzotetrazine-1,2-dicarboxylate
Names & synonyms
NSC34585071700-31-7NSC 3458501,2,3,4-Benzotetrazine-1,2-dicarboxylic acid, 3,5,6,7,8,8a-hexahydro-3-phenyl-, dimethyl esterMLS003171045CHEMBL2144990NSC-345850dimethyl 3-phenyl-6,7,8,8a-tetrahydro-5H-1,2,3,4-benzotetrazine-1,2-dicarboxylateSMR001874954
Database identifiers
- CAS
71700-31-7- PubChem CID
- 335633
- ChEMBL
CHEMBL2144990
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 74.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 518
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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