2-ethynyl-3-piperidin-4-ylbenzonitrile

C14H14N2 — CID 89444983

IUPAC2-ethynyl-3-piperidin-4-ylbenzonitrile
SMILESC#Cc1c(C#N)cccc1C1CCNCC1
InChIInChI=1S/C14H14N2/c1-2-13-12(10-15)4-3-5-14(13)11-6-8-16-9-7-11/h1,3-5,11,16H,6-9H2
InChIKeyPVVPYKABMHAFMC-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.01
Rot. Bonds1

About 2-ethynyl-3-piperidin-4-ylbenzonitrile

2-ethynyl-3-piperidin-4-ylbenzonitrile (PubChem CID 89444983) has the molecular formula C14H14N2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-ethynyl-3-piperidin-4-ylbenzonitrile.

Molecular Properties

Compound Name2-ethynyl-3-piperidin-4-ylbenzonitrile
PubChem CID89444983
Molecular FormulaC14H14N2
Molecular Weight210.28 g/mol
Exact Mass210.12
IUPAC Name2-ethynyl-3-piperidin-4-ylbenzonitrile
SMILESC#Cc1c(C#N)cccc1C1CCNCC1
InChIInChI=1S/C14H14N2/c1-2-13-12(10-15)4-3-5-14(13)11-6-8-16-9-7-11/h1,3-5,11,16H,6-9H2
InChIKeyPVVPYKABMHAFMC-UHFFFAOYSA-N
XLogP2.01
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-3-piperidin-4-ylbenzonitrile?
The IUPAC name of 2-ethynyl-3-piperidin-4-ylbenzonitrile (CID 89444983) is 2-ethynyl-3-piperidin-4-ylbenzonitrile.
What is the SMILES notation for 2-ethynyl-3-piperidin-4-ylbenzonitrile?
The canonical SMILES for 2-ethynyl-3-piperidin-4-ylbenzonitrile is C#Cc1c(C#N)cccc1C1CCNCC1.
What is the InChIKey of 2-ethynyl-3-piperidin-4-ylbenzonitrile?
The InChIKey is PVVPYKABMHAFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2/c1-2-13-12(10-15)4-3-5-14(13)11-6-8-16-9-7-11/h1,3-5,11,16H,6-9H2.
What are the key properties of 2-ethynyl-3-piperidin-4-ylbenzonitrile?
2-ethynyl-3-piperidin-4-ylbenzonitrile has a molecular weight of 210.28 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-3-piperidin-4-ylbenzonitrile is sourced from PubChem (CID 89444983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).