3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid

C11H9N3O4 — CID 55049776

IUPAC3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cccc(-c2nnco2)c1
InChIInChI=1S/C11H9N3O4/c15-9(5-10(16)17)13-8-3-1-2-7(4-8)11-14-12-6-18-11/h1-4,6H,5H2,(H,13,15)(H,16,17)
InChIKeyZUHUEBKRTOBPNF-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.15
Rot. Bonds4

About 3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid

3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid (PubChem CID 55049776) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid
PubChem CID55049776
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cccc(-c2nnco2)c1
InChIInChI=1S/C11H9N3O4/c15-9(5-10(16)17)13-8-3-1-2-7(4-8)11-14-12-6-18-11/h1-4,6H,5H2,(H,13,15)(H,16,17)
InChIKeyZUHUEBKRTOBPNF-UHFFFAOYSA-N
XLogP1.15
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-(1,3,4-oxadiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569206
3-ethylsulfanyl-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 87002332
2-methyl-3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid
CID 114897786
3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid
CID 62230630
3-(ethylamino)-2-methyl-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 62838743
2-methyl-N-[2-[3-(1,3,4-oxadiazol-2-yl)anilino]-2-oxoethyl]furan-3-carboxamide
CID 86823154
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 51644587
2-(4-ethoxyphenyl)sulfanyl-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 30823439
3-(2,4-difluorophenoxy)-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 75404395
(2R)-2-amino-3,3-dimethyl-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]butanamide
CID 103929614
2,4,5-trimethyl-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]furan-3-carboxamide
CID 86928806
5-methyl-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,2-oxazole-3-carboxamide
CID 47164595

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid (CID 55049776) is 3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1cccc(-c2nnco2)c1.
What is the InChIKey of 3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid?
The InChIKey is ZUHUEBKRTOBPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c15-9(5-10(16)17)13-8-3-1-2-7(4-8)11-14-12-6-18-11/h1-4,6H,5H2,(H,13,15)(H,16,17).
What are the key properties of 3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid?
3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid has a molecular weight of 247.21 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid is sourced from PubChem (CID 55049776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).