2-Methyl-3-oxobutanenitrile
PubChem CID: 536905
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| Compound Synonyms | 2-Methyl-3-oxobutanenitrile, 4468-47-7, 3-CYANO-2-BUTANONE, 2-CYANO-3-BUTANONE, 3-cyanobutan-2-one, 2-Methyl-3-keto-butyronitrile, DTXSID40336870, 2-Methyl-3-oxobutyronitrile, MFCD06797631, 2-methyl-3-oxo-butyronitrile, 2-Methyl-3-oxobutanenitrile #, CHEBI:87599, DTXCID80287958, EAA46847, AKOS009354701, DB-356158, CS-0171662, EN300-44988, Q27159763, 858-627-8 |
|---|---|
| Topological Polar Surface Area | 40.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 119.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-3-oxobutanenitrile |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Is Pains | True |
| Molecular Formula | C5H7NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMQCWPDDXYOEER-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 2-Methyl-3-oxobutanenitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 97.0528 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 97.0528 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 97.12 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6344253999999998 |
| Inchi | InChI=1S/C5H7NO/c1-4(3-6)5(2)7/h4H,1-2H3 |
| Smiles | CC(C#N)C(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients