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

C10H12N4O5 — CID 104874180

IUPAC2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)Nc1nc(C)no1
InChIInChI=1S/C10H12N4O5/c1-4(5(2)8(16)17)7(15)12-9(18)13-10-11-6(3)14-19-10/h1-3H3,(H,16,17)(H2,11,12,13,14,15,18)
InChIKeySJUJMPAUYLWVMH-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.45
Rot. Bonds3

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

2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 104874180) has the molecular formula C10H12N4O5 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoylamino]-4-oxobut-2-enoic acid
PubChem CID104874180
Molecular FormulaC10H12N4O5
Molecular Weight268.23 g/mol
Exact Mass268.08
IUPAC Name2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)Nc1nc(C)no1
InChIInChI=1S/C10H12N4O5/c1-4(5(2)8(16)17)7(15)12-9(18)13-10-11-6(3)14-19-10/h1-3H3,(H,16,17)(H2,11,12,13,14,15,18)
InChIKeySJUJMPAUYLWVMH-UHFFFAOYSA-N
XLogP0.45
TPSA134.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)carbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoylamino]-4-oxobut-2-enoic acid (CID 104874180) is 2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoylamino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)Nc1nc(C)no1.
What is the InChIKey of 2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is SJUJMPAUYLWVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O5/c1-4(5(2)8(16)17)7(15)12-9(18)13-10-11-6(3)14-19-10/h1-3H3,(H,16,17)(H2,11,12,13,14,15,18).
What are the key properties of 2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoylamino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 268.23 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 104874180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).