3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole

C15H9ClN2O3 — CID 6459267

IUPAC3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole
SMILESClc1ccccc1-c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C15H9ClN2O3/c16-11-4-2-1-3-10(11)15-17-14(18-21-15)9-5-6-12-13(7-9)20-8-19-12/h1-7H,8H2
InChIKeyLSBRWFPSQJRPPK-UHFFFAOYSA-N
MW300.70 g/mol
LogP3.79
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole

3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole (PubChem CID 6459267) has the molecular formula C15H9ClN2O3 and a molecular weight of 300.70 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole
PubChem CID6459267
Molecular FormulaC15H9ClN2O3
Molecular Weight300.70 g/mol
Exact Mass300.03
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole
SMILESClc1ccccc1-c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C15H9ClN2O3/c16-11-4-2-1-3-10(11)15-17-14(18-21-15)9-5-6-12-13(7-9)20-8-19-12/h1-7H,8H2
InChIKeyLSBRWFPSQJRPPK-UHFFFAOYSA-N
XLogP3.79
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 91917216
3-(1,3-benzodioxol-5-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole
CID 5301187
[4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]boronic acid
CID 75486104
4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 24747216
N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-2-chlorobenzamide
CID 91888391
5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 5298146
2-(1,3-benzodioxol-5-yl)-6-chloro-4-(2-chlorophenyl)quinoline
CID 8966777
5-(2-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53095215
3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridazin-6-one
CID 91895139
3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806099
4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one
CID 51364284
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-sulfonamide
CID 110323111

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole (CID 6459267) is 3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole is Clc1ccccc1-c1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole?
The InChIKey is LSBRWFPSQJRPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O3/c16-11-4-2-1-3-10(11)15-17-14(18-21-15)9-5-6-12-13(7-9)20-8-19-12/h1-7H,8H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole?
3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole has a molecular weight of 300.70 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 6459267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).