2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile

C14H16N2 — CID 67006366

IUPAC2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile
SMILESCCc1cc(C2=CCNCC2)ccc1C#N
InChIInChI=1S/C14H16N2/c1-2-11-9-13(3-4-14(11)10-15)12-5-7-16-8-6-12/h3-5,9,16H,2,6-8H2,1H3
InChIKeyIKXZGGKOGZSDAQ-UHFFFAOYSA-N
MW212.30 g/mol
LogP2.50
Rot. Bonds2

About 2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile

2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile (PubChem CID 67006366) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile.

Molecular Properties

Compound Name2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile
PubChem CID67006366
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile
SMILESCCc1cc(C2=CCNCC2)ccc1C#N
InChIInChI=1S/C14H16N2/c1-2-11-9-13(3-4-14(11)10-15)12-5-7-16-8-6-12/h3-5,9,16H,2,6-8H2,1H3
InChIKeyIKXZGGKOGZSDAQ-UHFFFAOYSA-N
XLogP2.50
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile?
The IUPAC name of 2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile (CID 67006366) is 2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile.
What is the SMILES notation for 2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile?
The canonical SMILES for 2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile is CCc1cc(C2=CCNCC2)ccc1C#N.
What is the InChIKey of 2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile?
The InChIKey is IKXZGGKOGZSDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2/c1-2-11-9-13(3-4-14(11)10-15)12-5-7-16-8-6-12/h3-5,9,16H,2,6-8H2,1H3.
What are the key properties of 2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile?
2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile has a molecular weight of 212.30 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile is sourced from PubChem (CID 67006366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).