2-(1-phenylpiperidin-4-ylidene)acetonitrile

C13H14N2 — CID 67046254

IUPAC2-(1-phenylpiperidin-4-ylidene)acetonitrile
SMILESN#CC=C1CCN(c2ccccc2)CC1
InChIInChI=1S/C13H14N2/c14-9-6-12-7-10-15(11-8-12)13-4-2-1-3-5-13/h1-6H,7-8,10-11H2
InChIKeyNDMQRJQTRXNIFZ-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.74
Rot. Bonds1

About 2-(1-phenylpiperidin-4-ylidene)acetonitrile

2-(1-phenylpiperidin-4-ylidene)acetonitrile (PubChem CID 67046254) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-(1-phenylpiperidin-4-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(1-phenylpiperidin-4-ylidene)acetonitrile
PubChem CID67046254
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name2-(1-phenylpiperidin-4-ylidene)acetonitrile
SMILESN#CC=C1CCN(c2ccccc2)CC1
InChIInChI=1S/C13H14N2/c14-9-6-12-7-10-15(11-8-12)13-4-2-1-3-5-13/h1-6H,7-8,10-11H2
InChIKeyNDMQRJQTRXNIFZ-UHFFFAOYSA-N
XLogP2.74
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
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-(1-phenylpiperidin-4-ylidene)acetonitrile?
The IUPAC name of 2-(1-phenylpiperidin-4-ylidene)acetonitrile (CID 67046254) is 2-(1-phenylpiperidin-4-ylidene)acetonitrile.
What is the SMILES notation for 2-(1-phenylpiperidin-4-ylidene)acetonitrile?
The canonical SMILES for 2-(1-phenylpiperidin-4-ylidene)acetonitrile is N#CC=C1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(1-phenylpiperidin-4-ylidene)acetonitrile?
The InChIKey is NDMQRJQTRXNIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c14-9-6-12-7-10-15(11-8-12)13-4-2-1-3-5-13/h1-6H,7-8,10-11H2.
What are the key properties of 2-(1-phenylpiperidin-4-ylidene)acetonitrile?
2-(1-phenylpiperidin-4-ylidene)acetonitrile has a molecular weight of 198.27 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylpiperidin-4-ylidene)acetonitrile is sourced from PubChem (CID 67046254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).