N-(cyanomethyl)-N-methylacetamide
PubChem CID: 539036
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| Compound Synonyms | N-(cyanomethyl)-N-methylacetamide, 28741-21-1, N-Cyanomethyl-N-methylacetamide, SCHEMBL1802826, QITPLPZRGCEKHE-UHFFFAOYSA-N, MFCD16150917, AKOS011173288, EN300-76262, D84377, 856-566-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CNC=O)C))CC#N |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 133.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-(cyanomethyl)-N-methylacetamide |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8N2O |
| Inchi Key | QITPLPZRGCEKHE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | n-cyanomethyl-n-methylacetamide |
| Esol Class | Very soluble |
| Functional Groups | CC#N, CC(=O)N(C)C |
| Compound Name | N-(cyanomethyl)-N-methylacetamide |
| Exact Mass | 112.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.064 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 112.13 |
| 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/C5H8N2O/c1-5(8)7(2)4-3-6/h4H2,1-2H3 |
| Smiles | CC(=O)N(C)CC#N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Infortunatum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1024448