2-(6-pyridin-4-ylcyclohexen-1-yl)acetonitrile

C13H14N2 — CID 23253530

IUPAC2-(6-pyridin-4-ylcyclohexen-1-yl)acetonitrile
SMILESN#CCC1=CCCCC1c1ccncc1
InChIInChI=1S/C13H14N2/c14-8-5-11-3-1-2-4-13(11)12-6-9-15-10-7-12/h3,6-7,9-10,13H,1-2,4-5H2
InChIKeyRWVLPIVOCAJRQK-UHFFFAOYSA-N
MW198.27 g/mol
LogP3.19
Rot. Bonds2

About 2-(6-pyridin-4-ylcyclohexen-1-yl)acetonitrile

2-(6-pyridin-4-ylcyclohexen-1-yl)acetonitrile (PubChem CID 23253530) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-(6-pyridin-4-ylcyclohexen-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-pyridin-4-ylcyclohexen-1-yl)acetonitrile
PubChem CID23253530
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name2-(6-pyridin-4-ylcyclohexen-1-yl)acetonitrile
SMILESN#CCC1=CCCCC1c1ccncc1
InChIInChI=1S/C13H14N2/c14-8-5-11-3-1-2-4-13(11)12-6-9-15-10-7-12/h3,6-7,9-10,13H,1-2,4-5H2
InChIKeyRWVLPIVOCAJRQK-UHFFFAOYSA-N
XLogP3.19
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-pyridin-4-ylcyclohexen-1-yl)acetonitrile?
The IUPAC name of 2-(6-pyridin-4-ylcyclohexen-1-yl)acetonitrile (CID 23253530) is 2-(6-pyridin-4-ylcyclohexen-1-yl)acetonitrile.
What is the SMILES notation for 2-(6-pyridin-4-ylcyclohexen-1-yl)acetonitrile?
The canonical SMILES for 2-(6-pyridin-4-ylcyclohexen-1-yl)acetonitrile is N#CCC1=CCCCC1c1ccncc1.
What is the InChIKey of 2-(6-pyridin-4-ylcyclohexen-1-yl)acetonitrile?
The InChIKey is RWVLPIVOCAJRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c14-8-5-11-3-1-2-4-13(11)12-6-9-15-10-7-12/h3,6-7,9-10,13H,1-2,4-5H2.
What are the key properties of 2-(6-pyridin-4-ylcyclohexen-1-yl)acetonitrile?
2-(6-pyridin-4-ylcyclohexen-1-yl)acetonitrile has a molecular weight of 198.27 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-pyridin-4-ylcyclohexen-1-yl)acetonitrile is sourced from PubChem (CID 23253530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).