2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid

C9H11N3O4 — CID 106394626

IUPAC2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCc1ncon1
InChIInChI=1S/C9H11N3O4/c1-5(6(2)9(14)15)8(13)10-3-7-11-4-16-12-7/h4H,3H2,1-2H3,(H,10,13)(H,14,15)
InChIKeyRTGDFOVCCCQXQQ-UHFFFAOYSA-N
MW225.20 g/mol
LogP0.11
Rot. Bonds4

About 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid

2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid (PubChem CID 106394626) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid
PubChem CID106394626
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCc1ncon1
InChIInChI=1S/C9H11N3O4/c1-5(6(2)9(14)15)8(13)10-3-7-11-4-16-12-7/h4H,3H2,1-2H3,(H,10,13)(H,14,15)
InChIKeyRTGDFOVCCCQXQQ-UHFFFAOYSA-N
XLogP0.11
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 50.11
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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Related Compounds

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
2,3-Dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-oxobut-2-enoic acid
CID 106394563
(E)-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid
CID 106394637
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
(E)-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394764
2-(azetidin-3-ylidene)-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide
CID 106397123
2,3-Dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 106401311
2,3-Dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 106401317
2,3-Dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
CID 106401345
2-Ethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)but-2-enoic acid
CID 106401756

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid (CID 106394626) is 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCc1ncon1.
What is the InChIKey of 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid?
The InChIKey is RTGDFOVCCCQXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-5(6(2)9(14)15)8(13)10-3-7-11-4-16-12-7/h4H,3H2,1-2H3,(H,10,13)(H,14,15).
What are the key properties of 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid?
2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid has a molecular weight of 225.20 g/mol, XLogP of 0.11, 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-(1,2,4-oxadiazol-3-ylmethylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 106394626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).