4-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzonitrile

C25H22N2O3 — CID 67495541

IUPAC4-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzonitrile
SMILESN#Cc1ccc(C2=CC3CCC(C2)N3C(=O)C2=COC=C(C3=CC=CCC3)O2)cc1
InChIInChI=1S/C25H22N2O3/c26-14-17-6-8-18(9-7-17)20-12-21-10-11-22(13-20)27(21)25(28)24-16-29-15-23(30-24)19-4-2-1-3-5-19/h1-2,4,6-9,12,15-16,21-22H,3,5,10-11,13H2
InChIKeyXHNDIVCGKXPZPA-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.71
Rot. Bonds3

About 4-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzonitrile

4-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzonitrile (PubChem CID 67495541) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzonitrile
PubChem CID67495541
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name4-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzonitrile
SMILESN#Cc1ccc(C2=CC3CCC(C2)N3C(=O)C2=COC=C(C3=CC=CCC3)O2)cc1
InChIInChI=1S/C25H22N2O3/c26-14-17-6-8-18(9-7-17)20-12-21-10-11-22(13-20)27(21)25(28)24-16-29-15-23(30-24)19-4-2-1-3-5-19/h1-2,4,6-9,12,15-16,21-22H,3,5,10-11,13H2
InChIKeyXHNDIVCGKXPZPA-UHFFFAOYSA-N
XLogP4.71
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzonitrile?
The IUPAC name of 4-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzonitrile (CID 67495541) is 4-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzonitrile.
What is the SMILES notation for 4-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzonitrile?
The canonical SMILES for 4-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzonitrile is N#Cc1ccc(C2=CC3CCC(C2)N3C(=O)C2=COC=C(C3=CC=CCC3)O2)cc1.
What is the InChIKey of 4-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzonitrile?
The InChIKey is XHNDIVCGKXPZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c26-14-17-6-8-18(9-7-17)20-12-21-10-11-22(13-20)27(21)25(28)24-16-29-15-23(30-24)19-4-2-1-3-5-19/h1-2,4,6-9,12,15-16,21-22H,3,5,10-11,13H2.
What are the key properties of 4-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzonitrile?
4-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzonitrile has a molecular weight of 398.46 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbonyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzonitrile is sourced from PubChem (CID 67495541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).