3-(4-chlorophenyl)-5-(2-nitrophenyl)-1,2,4-oxadiazole

C14H8ClN3O3 — CID 3482072

IUPAC3-(4-chlorophenyl)-5-(2-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1-c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C14H8ClN3O3/c15-10-7-5-9(6-8-10)13-16-14(21-17-13)11-3-1-2-4-12(11)18(19)20/h1-8H
InChIKeyROTGZZCTQVRBMT-UHFFFAOYSA-N
MW301.69 g/mol
LogP3.97
Rot. Bonds3

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

3-(4-chlorophenyl)-5-(2-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 3482072) has the molecular formula C14H8ClN3O3 and a molecular weight of 301.69 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(2-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(2-nitrophenyl)-1,2,4-oxadiazole
PubChem CID3482072
Molecular FormulaC14H8ClN3O3
Molecular Weight301.69 g/mol
Exact Mass301.03
IUPAC Name3-(4-chlorophenyl)-5-(2-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1-c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C14H8ClN3O3/c15-10-7-5-9(6-8-10)13-16-14(21-17-13)11-3-1-2-4-12(11)18(19)20/h1-8H
InChIKeyROTGZZCTQVRBMT-UHFFFAOYSA-N
XLogP3.97
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(4-chlorophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole
CID 8895316
3-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 28942061
5-(2-methyl-3-nitrophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 878037
2-[4-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328455
5-(2,4-dinitrophenyl)-3-phenyl-1,2,4-oxadiazole
CID 8895310
3-(3-bromophenyl)-5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazole
CID 8895447
[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324782
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide
CID 8874498
3-(4-bromophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole
CID 8895320
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
4-chloro-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 134909786
3-(2,4-dichlorophenyl)-5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazole
CID 19326503

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(2-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-(2-nitrophenyl)-1,2,4-oxadiazole (CID 3482072) is 3-(4-chlorophenyl)-5-(2-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(2-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-(2-nitrophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1ccccc1-c1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(2-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is ROTGZZCTQVRBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3O3/c15-10-7-5-9(6-8-10)13-16-14(21-17-13)11-3-1-2-4-12(11)18(19)20/h1-8H.
What are the key properties of 3-(4-chlorophenyl)-5-(2-nitrophenyl)-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-(2-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 301.69 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(2-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 3482072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).