| Canonical Smiles | CN1CCN(CC1)C2=CN=C(C=C2)C(=O)O |
|---|---|
| IUPAC Name | 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid |
| InChIKey | VBCOICFQWZXXGI-UHFFFAOYSA-N |
| INCHI | 1S/C11H15N3O2/c1-13-4-6-14(7-5-13)9-2-3-10(11(15)16)12-8-9/h2-3,8H,4-7H2,1H3,(H,15,16) |
| Isomeric SMILES | CN1CCN(CC1)C2=CN=C(C=C2)C(=O)O |
| PubChem CID | 57440396 |
| Molecular Weight | 221.26 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazinanes |
| Subclass | Piperazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyridinylpiperazines |
| Alternative Parents | N-arylpiperazines Pyridinecarboxylic acids Dialkylarylamines N-methylpiperazines Aminopyridines and derivatives Heteroaromatic compounds Trialkylamines Amino acids Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | N-arylpiperazine - Pyridinylpiperazine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Dialkylarylamine - Aminopyridine - N-alkylpiperazine - N-methylpiperazine - Pyridine - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring. |
| External Descriptors | Not available |
| Molecular Weight | 221.260 g/mol |
|---|---|
| XLogP3 | -1.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 221.116 Da |
| Monoisotopic Mass | 221.116 Da |
| Topological Polar Surface Area | 56.700 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 252.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
