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

C10H13N3O4 — CID 106394563

IUPAC2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCc1noc(C)n1
InChIInChI=1S/C10H13N3O4/c1-5(6(2)10(15)16)9(14)11-4-8-12-7(3)17-13-8/h4H2,1-3H3,(H,11,14)(H,15,16)
InChIKeyXUSOJJDIOJWGTB-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.42
Rot. Bonds4

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

2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 106394563) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid
PubChem CID106394563
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCc1noc(C)n1
InChIInChI=1S/C10H13N3O4/c1-5(6(2)10(15)16)9(14)11-4-8-12-7(3)17-13-8/h4H2,1-3H3,(H,11,14)(H,15,16)
InChIKeyXUSOJJDIOJWGTB-UHFFFAOYSA-N
XLogP0.42
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-oxobut-2-enoic acid
CID 61015104
2,3-Dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 76991872
2,3-Dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-oxobut-2-enoic acid
CID 76993146
2-Methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
CID 103241390
3-Methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]but-2-enoic acid
CID 103241425
2-[[(3-Methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]prop-2-enoic acid
CID 103241460
2,3-Dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)amino]-4-oxobut-2-enoic acid
CID 104874131
2,3-Dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoylamino]-4-oxobut-2-enoic acid
CID 104874180
(E)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid
CID 106394574
2,3-Dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid
CID 106394626
2,3-Dimethyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394695
2,3-Dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394755

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid (CID 106394563) is 2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCc1noc(C)n1.
What is the InChIKey of 2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is XUSOJJDIOJWGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-5(6(2)10(15)16)9(14)11-4-8-12-7(3)17-13-8/h4H2,1-3H3,(H,11,14)(H,15,16).
What are the key properties of 2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid has a molecular weight of 239.23 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 106394563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).