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

C18H15N3O6 — CID 39534520

IUPACmethyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OCc2noc(-c3cccc(C)c3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O6/c1-11-4-3-5-12(8-11)17-19-16(20-27-17)10-26-15-7-6-13(18(22)25-2)9-14(15)21(23)24/h3-9H,10H2,1-2H3
InChIKeyZHZQVAOPASVZFW-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.32
Rot. Bonds6

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

methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-3-nitrobenzoate (PubChem CID 39534520) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-3-nitrobenzoate
PubChem CID39534520
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Namemethyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OCc2noc(-c3cccc(C)c3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O6/c1-11-4-3-5-12(8-11)17-19-16(20-27-17)10-26-15-7-6-13(18(22)25-2)9-14(15)21(23)24/h3-9H,10H2,1-2H3
InChIKeyZHZQVAOPASVZFW-UHFFFAOYSA-N
XLogP3.32
TPSA117.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-3-nitrobenzoate?
The IUPAC name of methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-3-nitrobenzoate (CID 39534520) is methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-3-nitrobenzoate is COC(=O)c1ccc(OCc2noc(-c3cccc(C)c3)n2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-3-nitrobenzoate?
The InChIKey is ZHZQVAOPASVZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6/c1-11-4-3-5-12(8-11)17-19-16(20-27-17)10-26-15-7-6-13(18(22)25-2)9-14(15)21(23)24/h3-9H,10H2,1-2H3.
What are the key properties of methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-3-nitrobenzoate?
methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-3-nitrobenzoate has a molecular weight of 369.33 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-3-nitrobenzoate is sourced from PubChem (CID 39534520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).