2-piperidin-4-ylideneacetonitrile;dihydrochloride

C7H12Cl2N2 — CID 166108387

IUPAC2-piperidin-4-ylideneacetonitrile;dihydrochloride
SMILESCl.Cl.N#CC=C1CCNCC1
InChIInChI=1S/C7H10N2.2ClH/c8-4-1-7-2-5-9-6-3-7;;/h1,9H,2-3,5-6H2;2*1H
InChIKeyVGLUUUKAEGOMFC-UHFFFAOYSA-N
MW195.09 g/mol
LogP1.66
Rot. Bonds

About 2-piperidin-4-ylideneacetonitrile;dihydrochloride

2-piperidin-4-ylideneacetonitrile;dihydrochloride (PubChem CID 166108387) has the molecular formula C7H12Cl2N2 and a molecular weight of 195.09 g/mol. Its IUPAC name is 2-piperidin-4-ylideneacetonitrile;dihydrochloride.

Molecular Properties

Compound Name2-piperidin-4-ylideneacetonitrile;dihydrochloride
PubChem CID166108387
Molecular FormulaC7H12Cl2N2
Molecular Weight195.09 g/mol
Exact Mass194.04
IUPAC Name2-piperidin-4-ylideneacetonitrile;dihydrochloride
SMILESCl.Cl.N#CC=C1CCNCC1
InChIInChI=1S/C7H10N2.2ClH/c8-4-1-7-2-5-9-6-3-7;;/h1,9H,2-3,5-6H2;2*1H
InChIKeyVGLUUUKAEGOMFC-UHFFFAOYSA-N
XLogP1.66
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.09
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-piperidin-4-ylideneacetonitrile;dihydrochloride?
The IUPAC name of 2-piperidin-4-ylideneacetonitrile;dihydrochloride (CID 166108387) is 2-piperidin-4-ylideneacetonitrile;dihydrochloride.
What is the SMILES notation for 2-piperidin-4-ylideneacetonitrile;dihydrochloride?
The canonical SMILES for 2-piperidin-4-ylideneacetonitrile;dihydrochloride is Cl.Cl.N#CC=C1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylideneacetonitrile;dihydrochloride?
The InChIKey is VGLUUUKAEGOMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.2ClH/c8-4-1-7-2-5-9-6-3-7;;/h1,9H,2-3,5-6H2;2*1H.
What are the key properties of 2-piperidin-4-ylideneacetonitrile;dihydrochloride?
2-piperidin-4-ylideneacetonitrile;dihydrochloride has a molecular weight of 195.09 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylideneacetonitrile;dihydrochloride is sourced from PubChem (CID 166108387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).