1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carbonitrile

C17H20N2O2 — CID 66727306

IUPAC1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carbonitrile
SMILESN#CC1CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C17H20N2O2/c18-11-14-5-4-8-19(12-14)17(15-6-2-1-3-7-15)16-13-20-9-10-21-16/h1-2,6,9-10,13-14,17H,3-5,7-8,12H2
InChIKeyQGMFQGZRIPXCGW-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.23
Rot. Bonds3

About 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carbonitrile

1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carbonitrile (PubChem CID 66727306) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carbonitrile
PubChem CID66727306
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carbonitrile
SMILESN#CC1CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C17H20N2O2/c18-11-14-5-4-8-19(12-14)17(15-6-2-1-3-7-15)16-13-20-9-10-21-16/h1-2,6,9-10,13-14,17H,3-5,7-8,12H2
InChIKeyQGMFQGZRIPXCGW-UHFFFAOYSA-N
XLogP3.23
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carbonitrile?
The IUPAC name of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carbonitrile (CID 66727306) is 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carbonitrile.
What is the SMILES notation for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carbonitrile?
The canonical SMILES for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carbonitrile is N#CC1CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1.
What is the InChIKey of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carbonitrile?
The InChIKey is QGMFQGZRIPXCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c18-11-14-5-4-8-19(12-14)17(15-6-2-1-3-7-15)16-13-20-9-10-21-16/h1-2,6,9-10,13-14,17H,3-5,7-8,12H2.
What are the key properties of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carbonitrile?
1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carbonitrile has a molecular weight of 284.36 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carbonitrile is sourced from PubChem (CID 66727306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).