(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate

C17H13N3O6 — CID 7769865

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H13N3O6/c21-16(11-24-14-8-6-13(7-9-14)20(22)23)25-10-15-18-19-17(26-15)12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeySUTFXABBKHTNPY-UHFFFAOYSA-N
MW355.31 g/mol
LogP2.77
Rot. Bonds7

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate (PubChem CID 7769865) has the molecular formula C17H13N3O6 and a molecular weight of 355.31 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate
PubChem CID7769865
Molecular FormulaC17H13N3O6
Molecular Weight355.31 g/mol
Exact Mass355.08
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H13N3O6/c21-16(11-24-14-8-6-13(7-9-14)20(22)23)25-10-15-18-19-17(26-15)12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeySUTFXABBKHTNPY-UHFFFAOYSA-N
XLogP2.77
TPSA117.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 52.77
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

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-tert-butylphenoxy)acetate
CID 9327949
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,4-dimethylphenoxy)acetate
CID 8922257
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate
CID 8527861
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(4-methoxyphenoxy)butanoate
CID 7146997
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(3-methylphenoxy)acetate
CID 7853413
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 7860648
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2-methylphenoxy)acetate
CID 7767710
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-phenoxyacetate
CID 7980221
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate
CID 7980561
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate
CID 35779220
2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 5123449
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(1H-indol-3-yl)acetate
CID 7663974

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate (CID 7769865) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate is O=C(COc1ccc([N+](=O)[O-])cc1)OCc1nnc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate?
The InChIKey is SUTFXABBKHTNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O6/c21-16(11-24-14-8-6-13(7-9-14)20(22)23)25-10-15-18-19-17(26-15)12-4-2-1-3-5-12/h1-9H,10-11H2.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate has a molecular weight of 355.31 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 7769865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).