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

C11H9N3O5 — CID 174465650

IUPAC[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl] propanoate
SMILESCCC(=O)Oc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C11H9N3O5/c1-2-9(15)18-11-12-10(13-19-11)7-4-3-5-8(6-7)14(16)17/h3-6H,2H2,1H3
InChIKeyGWXQOJNTPHXGHB-UHFFFAOYSA-N
MW263.21 g/mol
LogP1.96
Rot. Bonds4

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

[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl] propanoate (PubChem CID 174465650) has the molecular formula C11H9N3O5 and a molecular weight of 263.21 g/mol. Its IUPAC name is [3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl] propanoate.

Molecular Properties

Compound Name[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl] propanoate
PubChem CID174465650
Molecular FormulaC11H9N3O5
Molecular Weight263.21 g/mol
Exact Mass263.05
IUPAC Name[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl] propanoate
SMILESCCC(=O)Oc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C11H9N3O5/c1-2-9(15)18-11-12-10(13-19-11)7-4-3-5-8(6-7)14(16)17/h3-6H,2H2,1H3
InChIKeyGWXQOJNTPHXGHB-UHFFFAOYSA-N
XLogP1.96
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 51.96
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

ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474664
3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344757
1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344715
2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
CID 119913601
(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565243
3-(3-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 55095768
(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103832310
5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46739367
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
2,3-dimethyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65261765
N-(2-methylpropyl)-3-(3-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 62595787
N-methyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63348649

Frequently Asked Questions

What is the IUPAC name of [3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl] propanoate?
The IUPAC name of [3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl] propanoate (CID 174465650) is [3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl] propanoate.
What is the SMILES notation for [3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl] propanoate?
The canonical SMILES for [3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl] propanoate is CCC(=O)Oc1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of [3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl] propanoate?
The InChIKey is GWXQOJNTPHXGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5/c1-2-9(15)18-11-12-10(13-19-11)7-4-3-5-8(6-7)14(16)17/h3-6H,2H2,1H3.
What are the key properties of [3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl] propanoate?
[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl] propanoate has a molecular weight of 263.21 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl] propanoate is sourced from PubChem (CID 174465650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).