[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-nitrophenoxy)acetate

C18H15N3O6 — CID 7769907

IUPAC[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-nitrophenoxy)acetate
SMILESCc1ccccc1-c1noc(COC(=O)COc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H15N3O6/c1-12-4-2-3-5-15(12)18-19-16(27-20-18)10-26-17(22)11-25-14-8-6-13(7-9-14)21(23)24/h2-9H,10-11H2,1H3
InChIKeyBKYYIABFDICKQB-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.08
Rot. Bonds7

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

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-nitrophenoxy)acetate (PubChem CID 7769907) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-nitrophenoxy)acetate
PubChem CID7769907
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-nitrophenoxy)acetate
SMILESCc1ccccc1-c1noc(COC(=O)COc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H15N3O6/c1-12-4-2-3-5-15(12)18-19-16(27-20-18)10-26-17(22)11-25-14-8-6-13(7-9-14)21(23)24/h2-9H,10-11H2,1H3
InChIKeyBKYYIABFDICKQB-UHFFFAOYSA-N
XLogP3.08
TPSA117.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.08
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'}

Analyze [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-nitrophenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852536
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-3-nitrobenzoate
CID 8709834
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,6-dimethylphenoxy)acetate
CID 55357349
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,6-dichlorophenyl)acetate
CID 8013406
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-propan-2-ylphenoxy)acetate
CID 8598526
5-[(4-methoxyphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 926660
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
5-[(4-bromophenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 7894242
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate
CID 7769865
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-phenylmethoxyphenoxy)acetate
CID 29364003
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884730

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-nitrophenoxy)acetate?
The IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-nitrophenoxy)acetate (CID 7769907) is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-nitrophenoxy)acetate?
The canonical SMILES for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-nitrophenoxy)acetate is Cc1ccccc1-c1noc(COC(=O)COc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-nitrophenoxy)acetate?
The InChIKey is BKYYIABFDICKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6/c1-12-4-2-3-5-15(12)18-19-16(27-20-18)10-26-17(22)11-25-14-8-6-13(7-9-14)21(23)24/h2-9H,10-11H2,1H3.
What are the key properties of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-nitrophenoxy)acetate?
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-nitrophenoxy)acetate has a molecular weight of 369.33 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 7769907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).