N-tert-butyl-2-cyanoacetamide
PubChem CID: 1515876
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| Compound Synonyms | N-(tert-butyl)-2-cyanoacetamide, 108168-88-3, N-tert-butyl-2-cyanoacetamide, 2-Cyano-N-(1,1-dimethylethyl)acetamide, N-tert-Butyl-2-cyano-acetamide, MFCD01351088, N-(t-butyl)-2-cyanoacetamide, SCHEMBL1898376, DVQYNHDOQWPSTR-UHFFFAOYSA-N, ALBB-005851, BBL016522, STK423080, AKOS000162425, VS-05338, Acetamide, 2-cyano-N-(1,1-dimethylethyl)-, CS-0154601, EN300-60522, W15923, 984-778-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Aminoacids |
| Deep Smiles | N#CCC=O)NCC)C)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 170.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-tert-butyl-2-cyanoacetamide |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12N2O |
| Inchi Key | DVQYNHDOQWPSTR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-cyano-n-(1,1-dimethylethyl)acetamide, |
| Esol Class | Very soluble |
| Functional Groups | CC#N, CNC(C)=O |
| Compound Name | N-tert-butyl-2-cyanoacetamide |
| Exact Mass | 140.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.095 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 140.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H12N2O/c1-7(2,3)9-6(10)4-5-8/h4H2,1-3H3,(H,9,10) |
| Smiles | CC(C)(C)NC(=O)CC#N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
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