ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate

C12H11N3O5 — CID 79474664

IUPACethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C12H11N3O5/c1-2-19-11(16)7-10-13-12(14-20-10)8-4-3-5-9(6-8)15(17)18/h3-6H,2,7H2,1H3
InChIKeyDQQYSDDMPLQIKR-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.75
Rot. Bonds5

About ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate

ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate (PubChem CID 79474664) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate
PubChem CID79474664
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Nameethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C12H11N3O5/c1-2-19-11(16)7-10-13-12(14-20-10)8-4-3-5-9(6-8)15(17)18/h3-6H,2,7H2,1H3
InChIKeyDQQYSDDMPLQIKR-UHFFFAOYSA-N
XLogP1.75
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344715
ethyl (E)-3-[4-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]prop-2-enoate
CID 52702881
[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl] propanoate
CID 174465650
5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 43525389
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012
2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
CID 119913601
N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 47046033
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-propylpropanamide
CID 83281923
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
ethyl 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474663
ethyl 2-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474427
1,3-dinitrobenzene;ethyl butanoate
CID 174738528

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate (CID 79474664) is ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate is CCOC(=O)Cc1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate?
The InChIKey is DQQYSDDMPLQIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-2-19-11(16)7-10-13-12(14-20-10)8-4-3-5-9(6-8)15(17)18/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate?
ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate has a molecular weight of 277.24 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate is sourced from PubChem (CID 79474664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).