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

C11H9N3O5 — CID 737284

IUPAC3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C11H9N3O5/c15-10(16)6-5-9-12-11(13-19-9)7-1-3-8(4-2-7)14(17)18/h1-4H,5-6H2,(H,15,16)
InChIKeyQVBPNNMACQAWFA-UHFFFAOYSA-N
MW263.21 g/mol
LogP1.66
Rot. Bonds5

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

3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 737284) has the molecular formula C11H9N3O5 and a molecular weight of 263.21 g/mol. Its IUPAC name is 3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID737284
Molecular FormulaC11H9N3O5
Molecular Weight263.21 g/mol
Exact Mass263.05
IUPAC Name3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C11H9N3O5/c15-10(16)6-5-9-12-11(13-19-9)7-1-3-8(4-2-7)14(17)18/h1-4H,5-6H2,(H,15,16)
InChIKeyQVBPNNMACQAWFA-UHFFFAOYSA-N
XLogP1.66
TPSA119.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid (CID 737284) is 3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid is O=C(O)CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of 3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is QVBPNNMACQAWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5/c15-10(16)6-5-9-12-11(13-19-9)7-1-3-8(4-2-7)14(17)18/h1-4H,5-6H2,(H,15,16).
What are the key properties of 3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 263.21 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 737284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).