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

C16H8Cl3N3O3 — CID 9039826

IUPAC5-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(/C=C(\Cl)c2nc(-c3ccccc3Cl)no2)ccc1Cl
InChIInChI=1S/C16H8Cl3N3O3/c17-11-4-2-1-3-10(11)15-20-16(25-21-15)13(19)7-9-5-6-12(18)14(8-9)22(23)24/h1-8H/b13-7-
InChIKeyHCTXXDKABQRSNY-QPEQYQDCSA-N
MW396.62 g/mol
LogP5.69
Rot. Bonds4

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

5-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole (PubChem CID 9039826) has the molecular formula C16H8Cl3N3O3 and a molecular weight of 396.62 g/mol. Its IUPAC name is 5-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole
PubChem CID9039826
Molecular FormulaC16H8Cl3N3O3
Molecular Weight396.62 g/mol
Exact Mass394.96
IUPAC Name5-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(/C=C(\Cl)c2nc(-c3ccccc3Cl)no2)ccc1Cl
InChIInChI=1S/C16H8Cl3N3O3/c17-11-4-2-1-3-10(11)15-20-16(25-21-15)13(19)7-9-5-6-12(18)14(8-9)22(23)24/h1-8H/b13-7-
InChIKeyHCTXXDKABQRSNY-QPEQYQDCSA-N
XLogP5.69
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 55.69
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-chloro-3-nitrophenyl)ethenyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 9037548
4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenol
CID 135574217
4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenolate
CID 9037027
4-[(Z)-2-chloro-2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-nitrophenolate
CID 9041471
(E)-3-(4-chloro-3-nitrophenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 9212710
5-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 9039262
1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene
CID 76948503
5-[(Z)-1-chloro-2-phenylethenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 9036804
5-(4-chloro-3-nitrophenyl)-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
CID 23008260
5-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 9034299
1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene
CID 125465323
5-[(Z)-1-chloro-2-phenylethenyl]-3-phenyl-1,2,4-oxadiazole
CID 9038019

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole (CID 9039826) is 5-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1cc(/C=C(\Cl)c2nc(-c3ccccc3Cl)no2)ccc1Cl.
What is the InChIKey of 5-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole?
The InChIKey is HCTXXDKABQRSNY-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H8Cl3N3O3/c17-11-4-2-1-3-10(11)15-20-16(25-21-15)13(19)7-9-5-6-12(18)14(8-9)22(23)24/h1-8H/b13-7-.
What are the key properties of 5-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole?
5-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole has a molecular weight of 396.62 g/mol, XLogP of 5.69, 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-(4-chloro-3-nitrophenyl)ethenyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 9039826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).