4-[(Z)-2-chloro-2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-nitrophenolate

C18H13ClN3O6- — CID 9041471

IUPAC4-[(Z)-2-chloro-2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-nitrophenolate
SMILESCOc1ccc(-c2noc(/C(Cl)=C/c3ccc([O-])c([N+](=O)[O-])c3)n2)c(OC)c1
InChIInChI=1S/C18H14ClN3O6/c1-26-11-4-5-12(16(9-11)27-2)17-20-18(28-21-17)13(19)7-10-3-6-15(23)14(8-10)22(24)25/h3-9,23H,1-2H3/p-1/b13-7-
InChIKeyULOZBQSIGMXLRY-QPEQYQDCSA-M
MW402.77 g/mol
LogP3.47
Rot. Bonds6

About 4-[(Z)-2-chloro-2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-nitrophenolate

4-[(Z)-2-chloro-2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-nitrophenolate (PubChem CID 9041471) has the molecular formula C18H13ClN3O6- and a molecular weight of 402.77 g/mol. Its IUPAC name is 4-[(Z)-2-chloro-2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[(Z)-2-chloro-2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-nitrophenolate
PubChem CID9041471
Molecular FormulaC18H13ClN3O6-
Molecular Weight402.77 g/mol
Exact Mass402.05
IUPAC Name4-[(Z)-2-chloro-2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-nitrophenolate
SMILESCOc1ccc(-c2noc(/C(Cl)=C/c3ccc([O-])c([N+](=O)[O-])c3)n2)c(OC)c1
InChIInChI=1S/C18H14ClN3O6/c1-26-11-4-5-12(16(9-11)27-2)17-20-18(28-21-17)13(19)7-10-3-6-15(23)14(8-10)22(24)25/h3-9,23H,1-2H3/p-1/b13-7-
InChIKeyULOZBQSIGMXLRY-QPEQYQDCSA-M
XLogP3.47
TPSA123.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.77
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

N-[4-[(Z)-2-chloro-2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenyl]acetamide
CID 9041369
5-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 9041435
4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenolate
CID 9037027
5-[(Z)-1-chloro-2-thiophen-3-ylethenyl]-3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 9041444
4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenol
CID 135574217
5-[(Z)-1-chloro-2-(6-methoxynaphthalen-2-yl)ethenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 9037022
5-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole
CID 9039826
5-but-2-en-2-yl-3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 91941431
5-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 9034299
4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 8828891
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 55391400
5-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 9037548

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-chloro-2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-nitrophenolate?
The IUPAC name of 4-[(Z)-2-chloro-2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-nitrophenolate (CID 9041471) is 4-[(Z)-2-chloro-2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-nitrophenolate.
What is the SMILES notation for 4-[(Z)-2-chloro-2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-nitrophenolate?
The canonical SMILES for 4-[(Z)-2-chloro-2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-nitrophenolate is COc1ccc(-c2noc(/C(Cl)=C/c3ccc([O-])c([N+](=O)[O-])c3)n2)c(OC)c1.
What is the InChIKey of 4-[(Z)-2-chloro-2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-nitrophenolate?
The InChIKey is ULOZBQSIGMXLRY-QPEQYQDCSA-M. The full InChI is InChI=1S/C18H14ClN3O6/c1-26-11-4-5-12(16(9-11)27-2)17-20-18(28-21-17)13(19)7-10-3-6-15(23)14(8-10)22(24)25/h3-9,23H,1-2H3/p-1/b13-7-.
What are the key properties of 4-[(Z)-2-chloro-2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-nitrophenolate?
4-[(Z)-2-chloro-2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-nitrophenolate has a molecular weight of 402.77 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-chloro-2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-nitrophenolate is sourced from PubChem (CID 9041471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).