Basic information
- CAS
93971-37-0- Standard SMILES
CC1(C)CC2(C)OC(=N)C1(C#N)C2(C#N)C#N- InChIKey
PERGIMFAIDAJHC-UHFFFAOYSA-N- Molecular formula
- C12H12N4O
- Average molar mass
- 228.25 g/mol
- Monoisotopic mass
- 228.10111102
Overview
3-imino-1,5,5-trimethyl-2-oxabicyclo[2.2.1]heptane-4,7,7-tricarbonitrile is a member of oxanes.
Names & identifiers
- Preferred name
- 3-Imino-1,5,5-trimethyl-2-oxabicyclo[2.2.1]heptane-4,7,7-tricarbonitrile
- IUPAC
- 3-imino-1,5,5-trimethyl-2-oxabicyclo[2.2.1]heptane-4,7,7-tricarbonitrile
Names & synonyms
3-Imino-1,5,5-trimethyl-2-oxabicyclo[2.2.1]heptane-4,7,7-tricarbonitrileNSC68178293971-37-0MLS001049391CHEMBL1429260CHEBI:114918PERGIMFAIDAJHC-UHFFFAOYSA-NDTXSID801321489HMS2798C20STL298328AKOS022101540NSC-681782
Show more names
NCI60_029267SMR000426788ST092435EU-0084977SR-01000519390SR-01000519390-1Q271967613-Lmino-1,5,5-trimethyl-2-oxabicyclo[2.2.1]heptane-4,7,7-tricarbonitrile
Database identifiers
- CAS
93971-37-0- PubChem CID
- 387753
- DTXSID
DTXSID801321489- ChEMBL
CHEMBL1429260- ChEBI
CHEBI:114918
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 561
Experimental & physicochemical properties
Solubility34 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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