1-ethyl-5,7,7-trimethyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile
Basic information
- CAS
861210-24-4- Standard SMILES
CCN1C(C#N)=C(C#N)N=C(C)CC1(C)C- InChIKey
SOOYMAVLCBLUTN-UHFFFAOYSA-N- Molecular formula
- C12H16N4
- Average molar mass
- 216.28 g/mol
- Monoisotopic mass
- 216.13749653
Names & identifiers
- Preferred name
- 1-ethyl-5,7,7-trimethyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile
- IUPAC
- 1-ethyl-5,7,7-trimethyl-6H-1,4-diazepine-2,3-dicarbonitrile
Names & synonyms
1-ethyl-5,7,7-trimethyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile861210-24-41-ethyl-5,7,7-trimethyl-6H-1,4-diazepine-2,3-dicarbonitrileMLS000720639CHEMBL1451998DTXSID201323556HMS2740J06AKOS005086826SMR0003363872W-0315
Database identifiers
- CAS
861210-24-4- PubChem CID
- 1472941
- DTXSID
DTXSID201323556- ChEMBL
CHEMBL1451998
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 63.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 450
Experimental & physicochemical properties
Solubility29.8 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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