2-acetyl-6-(1-ethylpiperidin-4-yl)benzonitrile

C16H20N2O — CID 11708664

IUPAC2-acetyl-6-(1-ethylpiperidin-4-yl)benzonitrile
SMILESCCN1CCC(c2cccc(C(C)=O)c2C#N)CC1
InChIInChI=1S/C16H20N2O/c1-3-18-9-7-13(8-10-18)15-6-4-5-14(12(2)19)16(15)11-17/h4-6,13H,3,7-10H2,1-2H3
InChIKeyXBHQEXSKYBFVQO-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.96
Rot. Bonds3

About 2-acetyl-6-(1-ethylpiperidin-4-yl)benzonitrile

2-acetyl-6-(1-ethylpiperidin-4-yl)benzonitrile (PubChem CID 11708664) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-acetyl-6-(1-ethylpiperidin-4-yl)benzonitrile.

Molecular Properties

Compound Name2-acetyl-6-(1-ethylpiperidin-4-yl)benzonitrile
PubChem CID11708664
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name2-acetyl-6-(1-ethylpiperidin-4-yl)benzonitrile
SMILESCCN1CCC(c2cccc(C(C)=O)c2C#N)CC1
InChIInChI=1S/C16H20N2O/c1-3-18-9-7-13(8-10-18)15-6-4-5-14(12(2)19)16(15)11-17/h4-6,13H,3,7-10H2,1-2H3
InChIKeyXBHQEXSKYBFVQO-UHFFFAOYSA-N
XLogP2.96
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-(1-ethylpiperidin-4-yl)benzonitrile?
The IUPAC name of 2-acetyl-6-(1-ethylpiperidin-4-yl)benzonitrile (CID 11708664) is 2-acetyl-6-(1-ethylpiperidin-4-yl)benzonitrile.
What is the SMILES notation for 2-acetyl-6-(1-ethylpiperidin-4-yl)benzonitrile?
The canonical SMILES for 2-acetyl-6-(1-ethylpiperidin-4-yl)benzonitrile is CCN1CCC(c2cccc(C(C)=O)c2C#N)CC1.
What is the InChIKey of 2-acetyl-6-(1-ethylpiperidin-4-yl)benzonitrile?
The InChIKey is XBHQEXSKYBFVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-3-18-9-7-13(8-10-18)15-6-4-5-14(12(2)19)16(15)11-17/h4-6,13H,3,7-10H2,1-2H3.
What are the key properties of 2-acetyl-6-(1-ethylpiperidin-4-yl)benzonitrile?
2-acetyl-6-(1-ethylpiperidin-4-yl)benzonitrile has a molecular weight of 256.35 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-(1-ethylpiperidin-4-yl)benzonitrile is sourced from PubChem (CID 11708664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).