2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)amino]-4-oxobut-2-enoic acid

C9H11N3O4 — CID 104874131

IUPAC2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1nc(C)no1
InChIInChI=1S/C9H11N3O4/c1-4(5(2)8(14)15)7(13)11-9-10-6(3)12-16-9/h1-3H3,(H,14,15)(H,10,11,12,13)
InChIKeyDYLARJMUDJNAOM-UHFFFAOYSA-N
MW225.20 g/mol
LogP0.74
Rot. Bonds3

About 2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)amino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 104874131) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)amino]-4-oxobut-2-enoic acid
PubChem CID104874131
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1nc(C)no1
InChIInChI=1S/C9H11N3O4/c1-4(5(2)8(14)15)7(13)11-9-10-6(3)12-16-9/h1-3H3,(H,14,15)(H,10,11,12,13)
InChIKeyDYLARJMUDJNAOM-UHFFFAOYSA-N
XLogP0.74
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)amino]-4-oxobut-2-enoic acid (CID 104874131) is 2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)amino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)Nc1nc(C)no1.
What is the InChIKey of 2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is DYLARJMUDJNAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-4(5(2)8(14)15)7(13)11-9-10-6(3)12-16-9/h1-3H3,(H,14,15)(H,10,11,12,13).
What are the key properties of 2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)amino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 225.20 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 104874131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).