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

C15H8ClN3O5 — CID 5301187

IUPAC3-(1,3-benzodioxol-5-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(-c2nc(-c3ccc4c(c3)OCO4)no2)ccc1Cl
InChIInChI=1S/C15H8ClN3O5/c16-10-3-1-9(5-11(10)19(20)21)15-17-14(18-24-15)8-2-4-12-13(6-8)23-7-22-12/h1-6H,7H2
InChIKeyZVCNESJSTAZVLI-UHFFFAOYSA-N
MW345.70 g/mol
LogP3.69
Rot. Bonds3

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

3-(1,3-benzodioxol-5-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 5301187) has the molecular formula C15H8ClN3O5 and a molecular weight of 345.70 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole
PubChem CID5301187
Molecular FormulaC15H8ClN3O5
Molecular Weight345.70 g/mol
Exact Mass345.02
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(-c2nc(-c3ccc4c(c3)OCO4)no2)ccc1Cl
InChIInChI=1S/C15H8ClN3O5/c16-10-3-1-9(5-11(10)19(20)21)15-17-14(18-24-15)8-2-4-12-13(6-8)23-7-22-12/h1-6H,7H2
InChIKeyZVCNESJSTAZVLI-UHFFFAOYSA-N
XLogP3.69
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.70
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 8895254
3-(5-bromofuran-2-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole
CID 4916153
3-(1,3-benzodioxol-5-yl)-5-(1-methyl-5-nitropyrazol-3-yl)-1,2,4-oxadiazole
CID 17052747
3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole
CID 6459267
5-(4-chloro-3-nitrophenyl)-3-ethyl-1,2,4-oxadiazole
CID 23010472
5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 5298146
5-(4-chloro-3-nitrophenyl)-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
CID 23008260
3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806099
5-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 71689807
5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine
CID 63692453
5-(1,3-benzodioxol-5-yl)-3-iodo-1,2,4-oxadiazole
CID 112572224
N,N-dimethyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 46264878

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole (CID 5301187) is 3-(1,3-benzodioxol-5-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1cc(-c2nc(-c3ccc4c(c3)OCO4)no2)ccc1Cl.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is ZVCNESJSTAZVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClN3O5/c16-10-3-1-9(5-11(10)19(20)21)15-17-14(18-24-15)8-2-4-12-13(6-8)23-7-22-12/h1-6H,7H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole?
3-(1,3-benzodioxol-5-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 345.70 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 5301187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).