3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid

C12H11N3O4 — CID 62230630

IUPAC3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid
SMILESCc1ccc(-c2nnco2)cc1NC(=O)CC(=O)O
InChIInChI=1S/C12H11N3O4/c1-7-2-3-8(12-15-13-6-19-12)4-9(7)14-10(16)5-11(17)18/h2-4,6H,5H2,1H3,(H,14,16)(H,17,18)
InChIKeyDUPOJIJYSAHTBJ-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.46
Rot. Bonds4

About 3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid

3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid (PubChem CID 62230630) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid
PubChem CID62230630
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid
SMILESCc1ccc(-c2nnco2)cc1NC(=O)CC(=O)O
InChIInChI=1S/C12H11N3O4/c1-7-2-3-8(12-15-13-6-19-12)4-9(7)14-10(16)5-11(17)18/h2-4,6H,5H2,1H3,(H,14,16)(H,17,18)
InChIKeyDUPOJIJYSAHTBJ-UHFFFAOYSA-N
XLogP1.46
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.46
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-(methylamino)-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 43706139
4-(methylamino)-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]butanamide
CID 60842599
5-amino-4-methyl-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]pentanamide
CID 82013593
N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]-2-pyridin-4-ylsulfanylacetamide
CID 51090247
2,2,2-trifluoro-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 63374700
3-chloro-2,2-dimethyl-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 63679608
2-bromo-N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 63681213
2-amino-3-methyl-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]butanamide
CID 43706124
3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid
CID 55049776
N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]-2-(9-oxoacridin-10-yl)acetamide
CID 55731779
2-chloro-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]furan-3-carboxamide
CID 106685977
2-amino-3-methyl-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]pentanamide
CID 43706136

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid (CID 62230630) is 3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid is Cc1ccc(-c2nnco2)cc1NC(=O)CC(=O)O.
What is the InChIKey of 3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid?
The InChIKey is DUPOJIJYSAHTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-7-2-3-8(12-15-13-6-19-12)4-9(7)14-10(16)5-11(17)18/h2-4,6H,5H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid?
3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid has a molecular weight of 261.24 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid is sourced from PubChem (CID 62230630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).