About potassium;2-chloroacetyl chloride;1-chloro-4,4-dimethylpentan-2-one;1-isocyano-4,4-dimethylpentan-2-one;cyanide
potassium;2-chloroacetyl chloride;1-chloro-4,4-dimethylpentan-2-one;1-isocyano-4,4-dimethylpentan-2-one;cyanide (PubChem CID 157111043) has the molecular formula C18H28Cl3KN2O3
and a molecular weight of 465.89 g/mol. Its IUPAC name is potassium;2-chloroacetyl chloride;1-chloro-4,4-dimethylpentan-2-one;1-isocyano-4,4-dimethylpentan-2-one;cyanide.
Molecular Properties
| Compound Name | potassium;2-chloroacetyl chloride;1-chloro-4,4-dimethylpentan-2-one;1-isocyano-4,4-dimethylpentan-2-one;cyanide |
|---|
| PubChem CID | 157111043 |
|---|
| Molecular Formula | C18H28Cl3KN2O3 |
|---|
| Molecular Weight | 465.89 g/mol |
|---|
| Exact Mass | 464.08 |
|---|
| IUPAC Name | potassium;2-chloroacetyl chloride;1-chloro-4,4-dimethylpentan-2-one;1-isocyano-4,4-dimethylpentan-2-one;cyanide |
|---|
| SMILES | CC(C)(C)CC(=O)CCl.O=C(Cl)CCl.[C-]#N.[C-]#[N+]CC(=O)CC(C)(C)C.[K+] |
|---|
| InChI | InChI=1S/C8H13NO.C7H13ClO.C2H2Cl2O.CN.K/c1-8(2,3)5-7(10)6-9-4;1-7(2,3)4-6(9)5-8;3-1-2(4)5;1-2;/h5-6H2,1-3H3;4-5H2,1-3H3;1H2;;/q;;;-1;+1 |
|---|
| InChIKey | JMAGTWSWADJTMZ-UHFFFAOYSA-N |
|---|
| XLogP | 2.23 |
|---|
| TPSA | 79.36 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 27 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 465.89 |
| LogP ≤ 5 | 2.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze potassium;2-chloroacetyl chloride;1-chloro-4,4-dimethylpentan-2-one;1-isocyano-4,4-dimethylpentan-2-one;cyanide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of potassium;2-chloroacetyl chloride;1-chloro-4,4-dimethylpentan-2-one;1-isocyano-4,4-dimethylpentan-2-one;cyanide?
The IUPAC name of potassium;2-chloroacetyl chloride;1-chloro-4,4-dimethylpentan-2-one;1-isocyano-4,4-dimethylpentan-2-one;cyanide (CID 157111043) is potassium;2-chloroacetyl chloride;1-chloro-4,4-dimethylpentan-2-one;1-isocyano-4,4-dimethylpentan-2-one;cyanide.
What is the SMILES notation for potassium;2-chloroacetyl chloride;1-chloro-4,4-dimethylpentan-2-one;1-isocyano-4,4-dimethylpentan-2-one;cyanide?
The canonical SMILES for potassium;2-chloroacetyl chloride;1-chloro-4,4-dimethylpentan-2-one;1-isocyano-4,4-dimethylpentan-2-one;cyanide is CC(C)(C)CC(=O)CCl.O=C(Cl)CCl.[C-]#N.[C-]#[N+]CC(=O)CC(C)(C)C.[K+].
What is the InChIKey of potassium;2-chloroacetyl chloride;1-chloro-4,4-dimethylpentan-2-one;1-isocyano-4,4-dimethylpentan-2-one;cyanide?
The InChIKey is JMAGTWSWADJTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO.C7H13ClO.C2H2Cl2O.CN.K/c1-8(2,3)5-7(10)6-9-4;1-7(2,3)4-6(9)5-8;3-1-2(4)5;1-2;/h5-6H2,1-3H3;4-5H2,1-3H3;1H2;;/q;;;-1;+1.
What are the key properties of potassium;2-chloroacetyl chloride;1-chloro-4,4-dimethylpentan-2-one;1-isocyano-4,4-dimethylpentan-2-one;cyanide?
potassium;2-chloroacetyl chloride;1-chloro-4,4-dimethylpentan-2-one;1-isocyano-4,4-dimethylpentan-2-one;cyanide has a molecular weight of 465.89 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-chloroacetyl chloride;1-chloro-4,4-dimethylpentan-2-one;1-isocyano-4,4-dimethylpentan-2-one;cyanide is sourced from PubChem (CID 157111043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).