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

C12H11N3O4 — CID 114897786

IUPAC2-methyl-3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1cccc(-c2nnco2)c1
InChIInChI=1S/C12H11N3O4/c1-7(12(17)18)10(16)14-9-4-2-3-8(5-9)11-15-13-6-19-11/h2-7H,1H3,(H,14,16)(H,17,18)
InChIKeyABBHBTIHVWZCGO-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.40
Rot. Bonds4

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

2-methyl-3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid (PubChem CID 114897786) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2-methyl-3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid
PubChem CID114897786
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name2-methyl-3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1cccc(-c2nnco2)c1
InChIInChI=1S/C12H11N3O4/c1-7(12(17)18)10(16)14-9-4-2-3-8(5-9)11-15-13-6-19-11/h2-7H,1H3,(H,14,16)(H,17,18)
InChIKeyABBHBTIHVWZCGO-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
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

3-(ethylamino)-2-methyl-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 62838743
(2R)-2-amino-3,3-dimethyl-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]butanamide
CID 103929614
3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid
CID 55049776
3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxopropanoic acid
CID 122065291
1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-[3-(1,3,4-oxadiazol-2-yl)phenyl]urea
CID 47049920
N-(3-methylbutan-2-yl)-3-(1,3,4-oxadiazol-2-yl)aniline
CID 43206454
5-methyl-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,2-oxazole-3-carboxamide
CID 47164595
2,4,5-trimethyl-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]furan-3-carboxamide
CID 86928806
2-[2-[3-(1,3,4-oxadiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569206
2-methyl-N-[2-[3-(1,3,4-oxadiazol-2-yl)anilino]-2-oxoethyl]furan-3-carboxamide
CID 86823154
3-(1,3,4-oxadiazol-2-yl)-N-(1-phenylethyl)aniline
CID 43206434
2-methyl-3-[3-(1,3,4-oxadiazol-2-yl)anilino]butan-2-ol
CID 65333020

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid (CID 114897786) is 2-methyl-3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid is CC(C(=O)O)C(=O)Nc1cccc(-c2nnco2)c1.
What is the InChIKey of 2-methyl-3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid?
The InChIKey is ABBHBTIHVWZCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-7(12(17)18)10(16)14-9-4-2-3-8(5-9)11-15-13-6-19-11/h2-7H,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-methyl-3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid?
2-methyl-3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid has a molecular weight of 261.24 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid is sourced from PubChem (CID 114897786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).