2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
Basic information
- CAS
5275-24-1- Standard SMILES
CCc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1- InChIKey
UXAPDTRWWQUYMR-UHFFFAOYSA-N- Molecular formula
- C20H22N2O2
- Average molar mass
- 322.4 g/mol
- Monoisotopic mass
- 322.16812795
Names & identifiers
- Preferred name
- 2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
- IUPAC
- 2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
- English name
- 2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
- Molecular formula
- C20H22N2O2
- Molecular weight
- 322.4
Names & synonyms
2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile5275-24-1DTXSID20385563RefChem:255501DTXCID30336586339580-25-5Cambridge id 52752412-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile2-Amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-3-carbonitrileCCG-25820STK743384AKOS000672233
Show more names
4H-1-Benzopyran-3-carbonitrile, 2-amino-4-(4-ethylphenyl)-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-
AKOS022009651NCGC00322418-01AB00078674-01AB00078674-04AG-205/11317148SR-01000509209SR-01000509209-1
Database identifiers
- CAS
5275-24-1- PubChem CID
- 2838951
- DTXSID
DTXSID20385563
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 76.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 654
Physicochemical properties
- Boiling point
- 551.4 · 551.4±50.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- pka
- 3.31 · 3.31±0.60(Predicted)
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Compound notes
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