5-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole

C16H9Cl2N3O3 — CID 9039262

IUPAC5-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(/C=C(\Cl)c2nc(-c3ccc(Cl)cc3)no2)c1
InChIInChI=1S/C16H9Cl2N3O3/c17-12-6-4-11(5-7-12)15-19-16(24-20-15)14(18)9-10-2-1-3-13(8-10)21(22)23/h1-9H/b14-9-
InChIKeyBGYFRGUJKUBKGG-ZROIWOOFSA-N
MW362.17 g/mol
LogP5.04
Rot. Bonds4

About 5-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole

5-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole (PubChem CID 9039262) has the molecular formula C16H9Cl2N3O3 and a molecular weight of 362.17 g/mol. Its IUPAC name is 5-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
PubChem CID9039262
Molecular FormulaC16H9Cl2N3O3
Molecular Weight362.17 g/mol
Exact Mass361.00
IUPAC Name5-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(/C=C(\Cl)c2nc(-c3ccc(Cl)cc3)no2)c1
InChIInChI=1S/C16H9Cl2N3O3/c17-12-6-4-11(5-7-12)15-19-16(24-20-15)14(18)9-10-2-1-3-13(8-10)21(22)23/h1-9H/b14-9-
InChIKeyBGYFRGUJKUBKGG-ZROIWOOFSA-N
XLogP5.04
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.17
LogP ≤ 55.04
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

5-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 9034299
5-[(Z)-1-chloro-2-phenylethenyl]-3-phenyl-1,2,4-oxadiazole
CID 9038019
3-[(Z)-2-chloro-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenol
CID 9041121
5-[(Z)-1-chloro-2-(3,4-difluorophenyl)ethenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 9036721
5-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole
CID 9039826
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 8836049
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083762
3-(4-chlorophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole
CID 8895316
3-(4-chlorophenyl)-5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-1,2,4-oxadiazole
CID 9039368
5-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 9037548
5-[(Z)-1-chloro-2-(3-methylphenyl)ethenyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 9035621
5-(5-chloro-2-methoxyphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 936656

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole (CID 9039262) is 5-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1cccc(/C=C(\Cl)c2nc(-c3ccc(Cl)cc3)no2)c1.
What is the InChIKey of 5-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The InChIKey is BGYFRGUJKUBKGG-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H9Cl2N3O3/c17-12-6-4-11(5-7-12)15-19-16(24-20-15)14(18)9-10-2-1-3-13(8-10)21(22)23/h1-9H/b14-9-.
What are the key properties of 5-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole?
5-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole has a molecular weight of 362.17 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 9039262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).