5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorocyclobutyl)-1,2,4-oxadiazole

C14H13ClN2O3 — CID 167912151

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorocyclobutyl)-1,2,4-oxadiazole
SMILESClC1CC(c2noc(Cc3ccc4c(c3)OCO4)n2)C1
InChIInChI=1S/C14H13ClN2O3/c15-10-5-9(6-10)14-16-13(20-17-14)4-8-1-2-11-12(3-8)19-7-18-11/h1-3,9-10H,4-7H2
InChIKeyLJWYTMQGIZDXMJ-UHFFFAOYSA-N
MW292.72 g/mol
LogP2.87
Rot. Bonds3

About 5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorocyclobutyl)-1,2,4-oxadiazole

5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorocyclobutyl)-1,2,4-oxadiazole (PubChem CID 167912151) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorocyclobutyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorocyclobutyl)-1,2,4-oxadiazole
PubChem CID167912151
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorocyclobutyl)-1,2,4-oxadiazole
SMILESClC1CC(c2noc(Cc3ccc4c(c3)OCO4)n2)C1
InChIInChI=1S/C14H13ClN2O3/c15-10-5-9(6-10)14-16-13(20-17-14)4-8-1-2-11-12(3-8)19-7-18-11/h1-3,9-10H,4-7H2
InChIKeyLJWYTMQGIZDXMJ-UHFFFAOYSA-N
XLogP2.87
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72911667
4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenol
CID 63851274
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 56811259
4-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]phenol
CID 55258328
5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methylpiperidin-2-one
CID 70731819
5-[(4-fluorophenyl)methyl]-3-piperidin-4-yl-1,2,4-oxadiazole
CID 63015400
3-cyclopropyl-5-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazole
CID 154748359
2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 158509577
1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120864155
3-(1,3-benzodioxol-5-ylmethyl)pyridine
CID 173231937
3-cyclopropyl-5-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,2,4-oxadiazole
CID 146512137
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorocyclobutyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorocyclobutyl)-1,2,4-oxadiazole (CID 167912151) is 5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorocyclobutyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorocyclobutyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorocyclobutyl)-1,2,4-oxadiazole is ClC1CC(c2noc(Cc3ccc4c(c3)OCO4)n2)C1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorocyclobutyl)-1,2,4-oxadiazole?
The InChIKey is LJWYTMQGIZDXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c15-10-5-9(6-10)14-16-13(20-17-14)4-8-1-2-11-12(3-8)19-7-18-11/h1-3,9-10H,4-7H2.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorocyclobutyl)-1,2,4-oxadiazole?
5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorocyclobutyl)-1,2,4-oxadiazole has a molecular weight of 292.72 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorocyclobutyl)-1,2,4-oxadiazole is sourced from PubChem (CID 167912151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).