5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole

C16H12ClN3O5 — CID 8895254

IUPAC5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1OC
InChIInChI=1S/C16H12ClN3O5/c1-23-13-6-4-9(8-14(13)24-2)15-18-16(25-19-15)10-3-5-11(17)12(7-10)20(21)22/h3-8H,1-2H3
InChIKeyKZTNYAKHFCMBMZ-UHFFFAOYSA-N
MW361.74 g/mol
LogP3.98
Rot. Bonds5

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

5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 8895254) has the molecular formula C16H12ClN3O5 and a molecular weight of 361.74 g/mol. Its IUPAC name is 5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID8895254
Molecular FormulaC16H12ClN3O5
Molecular Weight361.74 g/mol
Exact Mass361.05
IUPAC Name5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1OC
InChIInChI=1S/C16H12ClN3O5/c1-23-13-6-4-9(8-14(13)24-2)15-18-16(25-19-15)10-3-5-11(17)12(7-10)20(21)22/h3-8H,1-2H3
InChIKeyKZTNYAKHFCMBMZ-UHFFFAOYSA-N
XLogP3.98
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-chloro-3-nitrophenyl)-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
CID 23008260
3-(1,3-benzodioxol-5-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole
CID 5301187
5-(3,4-dimethoxy-5-nitrophenyl)-3-(4-iodo-3-methoxyphenyl)-1,2,4-oxadiazole
CID 142497006
5-(4-chloro-3-nitrophenyl)-3-ethyl-1,2,4-oxadiazole
CID 23010472
3-(4-methoxy-3-nitrophenyl)-5-methyl-1,2,4-oxadiazole
CID 616601
3-(5-bromofuran-2-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole
CID 4916153
5-(4-methoxy-3-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 2183720
[3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82358630
4-[5-(2-chloro-3,4-dimethoxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxybenzonitrile
CID 142496912
3-(3,4-dimethoxyphenyl)-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 8895210
5-(3-methoxy-4-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 115619563
3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole
CID 25256287

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (CID 8895254) is 5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1OC.
What is the InChIKey of 5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is KZTNYAKHFCMBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O5/c1-23-13-6-4-9(8-14(13)24-2)15-18-16(25-19-15)10-3-5-11(17)12(7-10)20(21)22/h3-8H,1-2H3.
What are the key properties of 5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 361.74 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 8895254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).