2-(1-oxidopyridin-1-ium-4-yl)acetonitrile;2-pyridin-4-ylacetonitrile;hydrochloride

C14H13ClN4O — CID 158247152

IUPAC2-(1-oxidopyridin-1-ium-4-yl)acetonitrile;2-pyridin-4-ylacetonitrile;hydrochloride
SMILESCl.N#CCc1cc[n+]([O-])cc1.N#CCc1ccncc1
InChIInChI=1S/C7H6N2O.C7H6N2.ClH/c8-4-1-7-2-5-9(10)6-3-7;8-4-1-7-2-5-9-6-3-7;/h2-3,5-6H,1H2;2-3,5-6H,1H2;1H
InChIKeyWXBHRDZVROPGMK-UHFFFAOYSA-N
MW288.74 g/mol
LogP1.96
Rot. Bonds2

About 2-(1-oxidopyridin-1-ium-4-yl)acetonitrile;2-pyridin-4-ylacetonitrile;hydrochloride

2-(1-oxidopyridin-1-ium-4-yl)acetonitrile;2-pyridin-4-ylacetonitrile;hydrochloride (PubChem CID 158247152) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 2-(1-oxidopyridin-1-ium-4-yl)acetonitrile;2-pyridin-4-ylacetonitrile;hydrochloride.

Molecular Properties

Compound Name2-(1-oxidopyridin-1-ium-4-yl)acetonitrile;2-pyridin-4-ylacetonitrile;hydrochloride
PubChem CID158247152
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name2-(1-oxidopyridin-1-ium-4-yl)acetonitrile;2-pyridin-4-ylacetonitrile;hydrochloride
SMILESCl.N#CCc1cc[n+]([O-])cc1.N#CCc1ccncc1
InChIInChI=1S/C7H6N2O.C7H6N2.ClH/c8-4-1-7-2-5-9(10)6-3-7;8-4-1-7-2-5-9-6-3-7;/h2-3,5-6H,1H2;2-3,5-6H,1H2;1H
InChIKeyWXBHRDZVROPGMK-UHFFFAOYSA-N
XLogP1.96
TPSA87.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxidopyridin-1-ium-4-yl)acetonitrile;2-pyridin-4-ylacetonitrile;hydrochloride?
The IUPAC name of 2-(1-oxidopyridin-1-ium-4-yl)acetonitrile;2-pyridin-4-ylacetonitrile;hydrochloride (CID 158247152) is 2-(1-oxidopyridin-1-ium-4-yl)acetonitrile;2-pyridin-4-ylacetonitrile;hydrochloride.
What is the SMILES notation for 2-(1-oxidopyridin-1-ium-4-yl)acetonitrile;2-pyridin-4-ylacetonitrile;hydrochloride?
The canonical SMILES for 2-(1-oxidopyridin-1-ium-4-yl)acetonitrile;2-pyridin-4-ylacetonitrile;hydrochloride is Cl.N#CCc1cc[n+]([O-])cc1.N#CCc1ccncc1.
What is the InChIKey of 2-(1-oxidopyridin-1-ium-4-yl)acetonitrile;2-pyridin-4-ylacetonitrile;hydrochloride?
The InChIKey is WXBHRDZVROPGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O.C7H6N2.ClH/c8-4-1-7-2-5-9(10)6-3-7;8-4-1-7-2-5-9-6-3-7;/h2-3,5-6H,1H2;2-3,5-6H,1H2;1H.
What are the key properties of 2-(1-oxidopyridin-1-ium-4-yl)acetonitrile;2-pyridin-4-ylacetonitrile;hydrochloride?
2-(1-oxidopyridin-1-ium-4-yl)acetonitrile;2-pyridin-4-ylacetonitrile;hydrochloride has a molecular weight of 288.74 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxidopyridin-1-ium-4-yl)acetonitrile;2-pyridin-4-ylacetonitrile;hydrochloride is sourced from PubChem (CID 158247152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).