[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate

C17H13N3O6 — CID 9454687

IUPAC[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate
SMILESCOc1cccc(-c2noc(COC(=O)c3ccccc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C17H13N3O6/c1-24-12-6-4-5-11(9-12)16-18-15(26-19-16)10-25-17(21)13-7-2-3-8-14(13)20(22)23/h2-9H,10H2,1H3
InChIKeyDUJOISDGBMZQOK-UHFFFAOYSA-N
MW355.31 g/mol
LogP3.01
Rot. Bonds6

About [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate (PubChem CID 9454687) has the molecular formula C17H13N3O6 and a molecular weight of 355.31 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate
PubChem CID9454687
Molecular FormulaC17H13N3O6
Molecular Weight355.31 g/mol
Exact Mass355.08
IUPAC Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate
SMILESCOc1cccc(-c2noc(COC(=O)c3ccccc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C17H13N3O6/c1-24-12-6-4-5-11(9-12)16-18-15(26-19-16)10-25-17(21)13-7-2-3-8-14(13)20(22)23/h2-9H,10H2,1H3
InChIKeyDUJOISDGBMZQOK-UHFFFAOYSA-N
XLogP3.01
TPSA117.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.01
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

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate
CID 8603987
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708201
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 8860099
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-3-nitrobenzoate
CID 8709834
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyanobenzoate
CID 8018261
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,6-dimethylquinoline-4-carboxylate
CID 18085554
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 8017406
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18208639
2-O-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17479278
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
CID 91906576
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-methoxyphenyl)sulfanylacetate
CID 8550796
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate
CID 18203731

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate?
The IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate (CID 9454687) is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate.
What is the SMILES notation for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate?
The canonical SMILES for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate is COc1cccc(-c2noc(COC(=O)c3ccccc3[N+](=O)[O-])n2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate?
The InChIKey is DUJOISDGBMZQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O6/c1-24-12-6-4-5-11(9-12)16-18-15(26-19-16)10-25-17(21)13-7-2-3-8-14(13)20(22)23/h2-9H,10H2,1H3.
What are the key properties of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate?
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate has a molecular weight of 355.31 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate is sourced from PubChem (CID 9454687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).