2,3-dimethyl-4-(1,2-oxazol-3-ylamino)-4-oxobut-2-enoic acid

C9H10N2O4 — CID 76992297

IUPAC2,3-dimethyl-4-(1,2-oxazol-3-ylamino)-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1ccon1
InChIInChI=1S/C9H10N2O4/c1-5(6(2)9(13)14)8(12)10-7-3-4-15-11-7/h3-4H,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyDBHOMSOBQJBBQJ-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.03
Rot. Bonds3

About 2,3-dimethyl-4-(1,2-oxazol-3-ylamino)-4-oxobut-2-enoic acid

2,3-dimethyl-4-(1,2-oxazol-3-ylamino)-4-oxobut-2-enoic acid (PubChem CID 76992297) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 2,3-dimethyl-4-(1,2-oxazol-3-ylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-(1,2-oxazol-3-ylamino)-4-oxobut-2-enoic acid
PubChem CID76992297
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name2,3-dimethyl-4-(1,2-oxazol-3-ylamino)-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1ccon1
InChIInChI=1S/C9H10N2O4/c1-5(6(2)9(13)14)8(12)10-7-3-4-15-11-7/h3-4H,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyDBHOMSOBQJBBQJ-UHFFFAOYSA-N
XLogP1.03
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,2-oxazol-3-ylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-(1,2-oxazol-3-ylamino)-4-oxobut-2-enoic acid (CID 76992297) is 2,3-dimethyl-4-(1,2-oxazol-3-ylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-(1,2-oxazol-3-ylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-(1,2-oxazol-3-ylamino)-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)Nc1ccon1.
What is the InChIKey of 2,3-dimethyl-4-(1,2-oxazol-3-ylamino)-4-oxobut-2-enoic acid?
The InChIKey is DBHOMSOBQJBBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-5(6(2)9(13)14)8(12)10-7-3-4-15-11-7/h3-4H,1-2H3,(H,13,14)(H,10,11,12).
What are the key properties of 2,3-dimethyl-4-(1,2-oxazol-3-ylamino)-4-oxobut-2-enoic acid?
2,3-dimethyl-4-(1,2-oxazol-3-ylamino)-4-oxobut-2-enoic acid has a molecular weight of 210.19 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(1,2-oxazol-3-ylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).