4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenolate

C18H13ClN3O6- — CID 9037027

IUPAC4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenolate
SMILESCOc1ccccc1-c1noc(/C(Cl)=C/c2cc(OC)c([O-])c([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H14ClN3O6/c1-26-14-6-4-3-5-11(14)17-20-18(28-21-17)12(19)7-10-8-13(22(24)25)16(23)15(9-10)27-2/h3-9,23H,1-2H3/p-1/b12-7-
InChIKeyIRLCQMCLTBSBAJ-GHXNOFRVSA-M
MW402.77 g/mol
LogP3.47
Rot. Bonds6

About 4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenolate

4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenolate (PubChem CID 9037027) 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-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenolate
PubChem CID9037027
Molecular FormulaC18H13ClN3O6-
Molecular Weight402.77 g/mol
Exact Mass402.05
IUPAC Name4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenolate
SMILESCOc1ccccc1-c1noc(/C(Cl)=C/c2cc(OC)c([O-])c([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H14ClN3O6/c1-26-14-6-4-3-5-11(14)17-20-18(28-21-17)12(19)7-10-8-13(22(24)25)16(23)15(9-10)27-2/h3-9,23H,1-2H3/p-1/b12-7-
InChIKeyIRLCQMCLTBSBAJ-GHXNOFRVSA-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'}

Analyze 4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-phenylethenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 9036804
4-[(Z)-2-chloro-2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-nitrophenolate
CID 9041471
5-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole
CID 9039826
5-[(Z)-1-chloro-2-(3-methylphenyl)ethenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 9036931
5-[(Z)-1-chloro-2-(6-methoxynaphthalen-2-yl)ethenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 9037022
5-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-3-phenyl-1,2,4-oxadiazole
CID 9038059
5-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 9034299
3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole
CID 25256287
5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 25256482
4-[(Z)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate
CID 135809717
5-[(Z)-1-chloro-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 9037104

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenolate (CID 9037027) is 4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenolate is COc1ccccc1-c1noc(/C(Cl)=C/c2cc(OC)c([O-])c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenolate?
The InChIKey is IRLCQMCLTBSBAJ-GHXNOFRVSA-M. The full InChI is InChI=1S/C18H14ClN3O6/c1-26-14-6-4-3-5-11(14)17-20-18(28-21-17)12(19)7-10-8-13(22(24)25)16(23)15(9-10)27-2/h3-9,23H,1-2H3/p-1/b12-7-.
What are the key properties of 4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenolate?
4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-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-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 9037027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).