Dimethyl 2-methyl-1,6a,6b-triazacyclopenta(cd)pentalene-3,4-dicarboxylate
Basic information
- CAS
67279-91-8- Standard SMILES
COC(=O)c1c(C(=O)OC)c2c(C)nn3ccc1n23- InChIKey
DAHUOPADRWXKHV-UHFFFAOYSA-N- Molecular formula
- C12H11N3O4
- Average molar mass
- 261.23 g/mol
- Monoisotopic mass
- 261.07495584
Names & identifiers
- Preferred name
- Dimethyl 2-methyl-1,6a,6b-triazacyclopenta(cd)pentalene-3,4-dicarboxylate
- IUPAC
- dimethyl 3-methyl-1,2,10-triazatricyclo[5.2.1.04,10]deca-2,4,6,8-tetraene-5,6-dicarboxylate
Names & synonyms
67279-91-8ABA9B787IJDimethyl 2-methyl-1,6a,6b-triazacyclopenta(cd)pentalene-3,4-dicarboxylateNSC335659UNII-ABA9B787IJNSC 335659NSC-335659Dimethyl 2-methyl-1,6a,6b-triazacyclopenta[cd]pentalene-3,4-dicarboxylateDTXSID80986474DS-0074941,6A,6B-TRIAZACYCLOPENTA(CD)PENTALENE-3,4-DICARBOXYLIC ACID, 2-METHYL-, DIMETHYL ESTER
Database identifiers
- CAS
67279-91-8- PubChem CID
- 333550
- DTXSID
DTXSID80986474- UNII
- ABA9B787IJ
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 74.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 416
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Related reactions
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Compound notes
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