6-(1-ethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carbonitrile

C15H20N2 — CID 130216912

IUPAC6-(1-ethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carbonitrile
SMILESCCN1CCC(C2=CC(C#N)=CC=CC2)CC1
InChIInChI=1S/C15H20N2/c1-2-17-9-7-14(8-10-17)15-6-4-3-5-13(11-15)12-16/h3-5,11,14H,2,6-10H2,1H3
InChIKeyTVSMEJKMPIMHGC-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.05
Rot. Bonds2

About 6-(1-ethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carbonitrile

6-(1-ethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carbonitrile (PubChem CID 130216912) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 6-(1-ethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carbonitrile.

Molecular Properties

Compound Name6-(1-ethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carbonitrile
PubChem CID130216912
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name6-(1-ethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carbonitrile
SMILESCCN1CCC(C2=CC(C#N)=CC=CC2)CC1
InChIInChI=1S/C15H20N2/c1-2-17-9-7-14(8-10-17)15-6-4-3-5-13(11-15)12-16/h3-5,11,14H,2,6-10H2,1H3
InChIKeyTVSMEJKMPIMHGC-UHFFFAOYSA-N
XLogP3.05
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(1-ethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carbonitrile?
The IUPAC name of 6-(1-ethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carbonitrile (CID 130216912) is 6-(1-ethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carbonitrile.
What is the SMILES notation for 6-(1-ethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carbonitrile?
The canonical SMILES for 6-(1-ethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carbonitrile is CCN1CCC(C2=CC(C#N)=CC=CC2)CC1.
What is the InChIKey of 6-(1-ethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carbonitrile?
The InChIKey is TVSMEJKMPIMHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-2-17-9-7-14(8-10-17)15-6-4-3-5-13(11-15)12-16/h3-5,11,14H,2,6-10H2,1H3.
What are the key properties of 6-(1-ethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carbonitrile?
6-(1-ethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carbonitrile has a molecular weight of 228.34 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carbonitrile is sourced from PubChem (CID 130216912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).