3-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole

C18H16ClN3O — CID 68952979

IUPAC3-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole
SMILESCC1(Cl)C=CC=CC1c1noc(CCC#Cc2ccccn2)n1
InChIInChI=1S/C18H16ClN3O/c1-18(19)12-6-4-10-15(18)17-21-16(23-22-17)11-3-2-8-14-9-5-7-13-20-14/h4-7,9-10,12-13,15H,3,11H2,1H3
InChIKeyGDQGDFFOFGQWCU-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.66
Rot. Bonds3

About 3-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole

3-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole (PubChem CID 68952979) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is 3-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole
PubChem CID68952979
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name3-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole
SMILESCC1(Cl)C=CC=CC1c1noc(CCC#Cc2ccccn2)n1
InChIInChI=1S/C18H16ClN3O/c1-18(19)12-6-4-10-15(18)17-21-16(23-22-17)11-3-2-8-14-9-5-7-13-20-14/h4-7,9-10,12-13,15H,3,11H2,1H3
InChIKeyGDQGDFFOFGQWCU-UHFFFAOYSA-N
XLogP3.66
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole (CID 68952979) is 3-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole is CC1(Cl)C=CC=CC1c1noc(CCC#Cc2ccccn2)n1.
What is the InChIKey of 3-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole?
The InChIKey is GDQGDFFOFGQWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O/c1-18(19)12-6-4-10-15(18)17-21-16(23-22-17)11-3-2-8-14-9-5-7-13-20-14/h4-7,9-10,12-13,15H,3,11H2,1H3.
What are the key properties of 3-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole?
3-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole has a molecular weight of 325.80 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole is sourced from PubChem (CID 68952979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).