5-(3,4-dimethoxy-5-nitrophenyl)-3-(4-iodo-3-methoxyphenyl)-1,2,4-oxadiazole

C17H14IN3O6 — CID 142497006

IUPAC5-(3,4-dimethoxy-5-nitrophenyl)-3-(4-iodo-3-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(-c3cc(OC)c(OC)c([N+](=O)[O-])c3)n2)ccc1I
InChIInChI=1S/C17H14IN3O6/c1-24-13-7-9(4-5-11(13)18)16-19-17(27-20-16)10-6-12(21(22)23)15(26-3)14(8-10)25-2/h4-8H,1-3H3
InChIKeyVXBDPRCQIIOKJM-UHFFFAOYSA-N
MW483.22 g/mol
LogP3.94
Rot. Bonds6

About 5-(3,4-dimethoxy-5-nitrophenyl)-3-(4-iodo-3-methoxyphenyl)-1,2,4-oxadiazole

5-(3,4-dimethoxy-5-nitrophenyl)-3-(4-iodo-3-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 142497006) has the molecular formula C17H14IN3O6 and a molecular weight of 483.22 g/mol. Its IUPAC name is 5-(3,4-dimethoxy-5-nitrophenyl)-3-(4-iodo-3-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,4-dimethoxy-5-nitrophenyl)-3-(4-iodo-3-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID142497006
Molecular FormulaC17H14IN3O6
Molecular Weight483.22 g/mol
Exact Mass482.99
IUPAC Name5-(3,4-dimethoxy-5-nitrophenyl)-3-(4-iodo-3-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(-c3cc(OC)c(OC)c([N+](=O)[O-])c3)n2)ccc1I
InChIInChI=1S/C17H14IN3O6/c1-24-13-7-9(4-5-11(13)18)16-19-17(27-20-16)10-6-12(21(22)23)15(26-3)14(8-10)25-2/h4-8H,1-3H3
InChIKeyVXBDPRCQIIOKJM-UHFFFAOYSA-N
XLogP3.94
TPSA109.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.22
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-(1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazole
CID 46201932
5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 8895254
4-[5-(2-chloro-3,4-dimethoxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxybenzonitrile
CID 142496912
3-(4-methoxy-3-nitrophenyl)-5-methyl-1,2,4-oxadiazole
CID 616601
5-(3,4-dimethoxy-5-nitrophenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 142496914
5-(4-chloro-3-nitrophenyl)-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
CID 23008260
[3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82358630
5-(4-methoxy-3-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 2183720
5-phenyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 4544688
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
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 2983228

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxy-5-nitrophenyl)-3-(4-iodo-3-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3,4-dimethoxy-5-nitrophenyl)-3-(4-iodo-3-methoxyphenyl)-1,2,4-oxadiazole (CID 142497006) is 5-(3,4-dimethoxy-5-nitrophenyl)-3-(4-iodo-3-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,4-dimethoxy-5-nitrophenyl)-3-(4-iodo-3-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,4-dimethoxy-5-nitrophenyl)-3-(4-iodo-3-methoxyphenyl)-1,2,4-oxadiazole is COc1cc(-c2noc(-c3cc(OC)c(OC)c([N+](=O)[O-])c3)n2)ccc1I.
What is the InChIKey of 5-(3,4-dimethoxy-5-nitrophenyl)-3-(4-iodo-3-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is VXBDPRCQIIOKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14IN3O6/c1-24-13-7-9(4-5-11(13)18)16-19-17(27-20-16)10-6-12(21(22)23)15(26-3)14(8-10)25-2/h4-8H,1-3H3.
What are the key properties of 5-(3,4-dimethoxy-5-nitrophenyl)-3-(4-iodo-3-methoxyphenyl)-1,2,4-oxadiazole?
5-(3,4-dimethoxy-5-nitrophenyl)-3-(4-iodo-3-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 483.22 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxy-5-nitrophenyl)-3-(4-iodo-3-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 142497006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).