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

C10H7N3O5 — CID 24878721

IUPAC2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C10H7N3O5/c14-9(15)5-8-11-10(12-18-8)6-2-1-3-7(4-6)13(16)17/h1-4H,5H2,(H,14,15)
InChIKeyBOTDEQMMYSPLJL-UHFFFAOYSA-N
MW249.18 g/mol
LogP1.27
Rot. Bonds4

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

2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetic acid (PubChem CID 24878721) has the molecular formula C10H7N3O5 and a molecular weight of 249.18 g/mol. Its IUPAC name is 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetic acid
PubChem CID24878721
Molecular FormulaC10H7N3O5
Molecular Weight249.18 g/mol
Exact Mass249.04
IUPAC Name2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C10H7N3O5/c14-9(15)5-8-11-10(12-18-8)6-2-1-3-7(4-6)13(16)17/h1-4H,5H2,(H,14,15)
InChIKeyBOTDEQMMYSPLJL-UHFFFAOYSA-N
XLogP1.27
TPSA119.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[3-(3-Nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 2797541
3-Phenyl-1,2,4-oxadiazole-5-acetic acid
CID 7017713
3-(4-Nitrophenyl)-1,2,4-oxadiazole-5-propanoic acid
CID 737284
2-[3-[(3-Nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 24878667
(3-p-Tolyl-[1,2,4]oxadiazol-5-yl)-acetic acid
CID 21494400
3-(3-Nitrophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 550571
2-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 24878718
2-[3-[4-(Trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 24878720
5-(Difluoromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19582836
3-(3-Isocyanatophenyl)-5-methyl-1,2,4-oxadiazole
CID 4961263
Ethyl 2-[3-(4-isothiocyanatophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 44274388
5-Ethenyl-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 64288829

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetic acid?
The IUPAC name of 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetic acid (CID 24878721) is 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetic acid is O=C(O)Cc1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetic acid?
The InChIKey is BOTDEQMMYSPLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O5/c14-9(15)5-8-11-10(12-18-8)6-2-1-3-7(4-6)13(16)17/h1-4H,5H2,(H,14,15).
What are the key properties of 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetic acid?
2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetic acid has a molecular weight of 249.18 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetic acid is sourced from PubChem (CID 24878721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).