4-[5-(2-chloro-3,4-dimethoxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxybenzonitrile

C18H13ClN4O6 — CID 142496912

IUPAC4-[5-(2-chloro-3,4-dimethoxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxybenzonitrile
SMILESCOc1cc(-c2noc(-c3cc([N+](=O)[O-])c(OC)c(OC)c3Cl)n2)ccc1C#N
InChIInChI=1S/C18H13ClN4O6/c1-26-13-6-9(4-5-10(13)8-20)17-21-18(29-22-17)11-7-12(23(24)25)15(27-2)16(28-3)14(11)19/h4-7H,1-3H3
InChIKeyVZDBBVRLHWOHPU-UHFFFAOYSA-N
MW416.78 g/mol
LogP3.86
Rot. Bonds6

About 4-[5-(2-chloro-3,4-dimethoxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxybenzonitrile

4-[5-(2-chloro-3,4-dimethoxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxybenzonitrile (PubChem CID 142496912) has the molecular formula C18H13ClN4O6 and a molecular weight of 416.78 g/mol. Its IUPAC name is 4-[5-(2-chloro-3,4-dimethoxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[5-(2-chloro-3,4-dimethoxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxybenzonitrile
PubChem CID142496912
Molecular FormulaC18H13ClN4O6
Molecular Weight416.78 g/mol
Exact Mass416.05
IUPAC Name4-[5-(2-chloro-3,4-dimethoxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxybenzonitrile
SMILESCOc1cc(-c2noc(-c3cc([N+](=O)[O-])c(OC)c(OC)c3Cl)n2)ccc1C#N
InChIInChI=1S/C18H13ClN4O6/c1-26-13-6-9(4-5-10(13)8-20)17-21-18(29-22-17)11-7-12(23(24)25)15(27-2)16(28-3)14(11)19/h4-7H,1-3H3
InChIKeyVZDBBVRLHWOHPU-UHFFFAOYSA-N
XLogP3.86
TPSA133.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.78
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(3,4-dimethoxy-5-nitrophenyl)-3-(4-iodo-3-methoxyphenyl)-1,2,4-oxadiazole
CID 142497006
5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 8895254
5-(4-chloro-3-nitrophenyl)-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
CID 23008260
5-(3,4-dimethoxy-5-nitrophenyl)-3-(1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazole
CID 46201932
3-(4-methoxy-3-nitrophenyl)-5-methyl-1,2,4-oxadiazole
CID 616601
5-chloro-2-methoxy-4-nitrobenzonitrile
CID 154102599
5-(5-chloro-2-methoxyphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 936656
3-(4-chlorophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole
CID 8895316
[3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82358630
3-(4-chlorophenyl)-5-(2-nitrophenyl)-1,2,4-oxadiazole
CID 3482072
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 2983228
3-methyl-4-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 30330268

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-chloro-3,4-dimethoxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxybenzonitrile?
The IUPAC name of 4-[5-(2-chloro-3,4-dimethoxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxybenzonitrile (CID 142496912) is 4-[5-(2-chloro-3,4-dimethoxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[5-(2-chloro-3,4-dimethoxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[5-(2-chloro-3,4-dimethoxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxybenzonitrile is COc1cc(-c2noc(-c3cc([N+](=O)[O-])c(OC)c(OC)c3Cl)n2)ccc1C#N.
What is the InChIKey of 4-[5-(2-chloro-3,4-dimethoxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxybenzonitrile?
The InChIKey is VZDBBVRLHWOHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O6/c1-26-13-6-9(4-5-10(13)8-20)17-21-18(29-22-17)11-7-12(23(24)25)15(27-2)16(28-3)14(11)19/h4-7H,1-3H3.
What are the key properties of 4-[5-(2-chloro-3,4-dimethoxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxybenzonitrile?
4-[5-(2-chloro-3,4-dimethoxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxybenzonitrile has a molecular weight of 416.78 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-chloro-3,4-dimethoxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxybenzonitrile is sourced from PubChem (CID 142496912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).