2-(5-chloro-2-pyridinyl)-2-piperidin-4-ylideneacetonitrile;hydrochloride

C12H13Cl2N3 — CID 171571654

IUPAC2-(5-chloro-2-pyridinyl)-2-piperidin-4-ylideneacetonitrile;hydrochloride
SMILESCl.N#CC(=C1CCNCC1)c1ccc(Cl)cn1
InChIInChI=1S/C12H12ClN3.ClH/c13-10-1-2-12(16-8-10)11(7-14)9-3-5-15-6-4-9;/h1-2,8,15H,3-6H2;1H
InChIKeyGYKAVHRPSDODKI-UHFFFAOYSA-N
MW270.16 g/mol
LogP2.82
Rot. Bonds1

About 2-(5-chloro-2-pyridinyl)-2-piperidin-4-ylideneacetonitrile;hydrochloride

2-(5-chloro-2-pyridinyl)-2-piperidin-4-ylideneacetonitrile;hydrochloride (PubChem CID 171571654) has the molecular formula C12H13Cl2N3 and a molecular weight of 270.16 g/mol. Its IUPAC name is 2-(5-chloro-2-pyridinyl)-2-piperidin-4-ylideneacetonitrile;hydrochloride.

Molecular Properties

Compound Name2-(5-chloro-2-pyridinyl)-2-piperidin-4-ylideneacetonitrile;hydrochloride
PubChem CID171571654
Molecular FormulaC12H13Cl2N3
Molecular Weight270.16 g/mol
Exact Mass269.05
IUPAC Name2-(5-chloro-2-pyridinyl)-2-piperidin-4-ylideneacetonitrile;hydrochloride
SMILESCl.N#CC(=C1CCNCC1)c1ccc(Cl)cn1
InChIInChI=1S/C12H12ClN3.ClH/c13-10-1-2-12(16-8-10)11(7-14)9-3-5-15-6-4-9;/h1-2,8,15H,3-6H2;1H
InChIKeyGYKAVHRPSDODKI-UHFFFAOYSA-N
XLogP2.82
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-pyridinyl)-2-piperidin-4-ylideneacetonitrile;hydrochloride?
The IUPAC name of 2-(5-chloro-2-pyridinyl)-2-piperidin-4-ylideneacetonitrile;hydrochloride (CID 171571654) is 2-(5-chloro-2-pyridinyl)-2-piperidin-4-ylideneacetonitrile;hydrochloride.
What is the SMILES notation for 2-(5-chloro-2-pyridinyl)-2-piperidin-4-ylideneacetonitrile;hydrochloride?
The canonical SMILES for 2-(5-chloro-2-pyridinyl)-2-piperidin-4-ylideneacetonitrile;hydrochloride is Cl.N#CC(=C1CCNCC1)c1ccc(Cl)cn1.
What is the InChIKey of 2-(5-chloro-2-pyridinyl)-2-piperidin-4-ylideneacetonitrile;hydrochloride?
The InChIKey is GYKAVHRPSDODKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3.ClH/c13-10-1-2-12(16-8-10)11(7-14)9-3-5-15-6-4-9;/h1-2,8,15H,3-6H2;1H.
What are the key properties of 2-(5-chloro-2-pyridinyl)-2-piperidin-4-ylideneacetonitrile;hydrochloride?
2-(5-chloro-2-pyridinyl)-2-piperidin-4-ylideneacetonitrile;hydrochloride has a molecular weight of 270.16 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-pyridinyl)-2-piperidin-4-ylideneacetonitrile;hydrochloride is sourced from PubChem (CID 171571654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).