2-(1,2,4-oxadiazol-3-ylmethylamino)-2-oxoacetic acid

C5H5N3O4 — CID 106406078

IUPAC2-(1,2,4-oxadiazol-3-ylmethylamino)-2-oxoacetic acid
SMILESO=C(O)C(=O)NCc1ncon1
InChIInChI=1S/C5H5N3O4/c9-4(5(10)11)6-1-3-7-2-12-8-3/h2H,1H2,(H,6,9)(H,10,11)
InChIKeyNDZSLGMHZFJNQW-UHFFFAOYSA-N
MW171.11 g/mol
LogP-1.23
Rot. Bonds2

About 2-(1,2,4-oxadiazol-3-ylmethylamino)-2-oxoacetic acid

2-(1,2,4-oxadiazol-3-ylmethylamino)-2-oxoacetic acid (PubChem CID 106406078) has the molecular formula C5H5N3O4 and a molecular weight of 171.11 g/mol. Its IUPAC name is 2-(1,2,4-oxadiazol-3-ylmethylamino)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(1,2,4-oxadiazol-3-ylmethylamino)-2-oxoacetic acid
PubChem CID106406078
Molecular FormulaC5H5N3O4
Molecular Weight171.11 g/mol
Exact Mass171.03
IUPAC Name2-(1,2,4-oxadiazol-3-ylmethylamino)-2-oxoacetic acid
SMILESO=C(O)C(=O)NCc1ncon1
InChIInChI=1S/C5H5N3O4/c9-4(5(10)11)6-1-3-7-2-12-8-3/h2H,1H2,(H,6,9)(H,10,11)
InChIKeyNDZSLGMHZFJNQW-UHFFFAOYSA-N
XLogP-1.23
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 106401317
N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxobutanamide
CID 106398468
2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide
CID 106395520
1-benzyl-3-(1,2,4-oxadiazol-3-ylmethyl)urea
CID 103670811
3-chloro-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide
CID 106395491
2-[[2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)acetyl]amino]acetic acid
CID 106403233
4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 106401316
1-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 106406108
3,6-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)benzoic acid
CID 106394631
2-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-2-phenylacetamide
CID 106397092
4-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid
CID 106394629
(2R,5S)-5-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)oxolane-2-carboxylic acid
CID 106394645

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-oxadiazol-3-ylmethylamino)-2-oxoacetic acid?
The IUPAC name of 2-(1,2,4-oxadiazol-3-ylmethylamino)-2-oxoacetic acid (CID 106406078) is 2-(1,2,4-oxadiazol-3-ylmethylamino)-2-oxoacetic acid.
What is the SMILES notation for 2-(1,2,4-oxadiazol-3-ylmethylamino)-2-oxoacetic acid?
The canonical SMILES for 2-(1,2,4-oxadiazol-3-ylmethylamino)-2-oxoacetic acid is O=C(O)C(=O)NCc1ncon1.
What is the InChIKey of 2-(1,2,4-oxadiazol-3-ylmethylamino)-2-oxoacetic acid?
The InChIKey is NDZSLGMHZFJNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O4/c9-4(5(10)11)6-1-3-7-2-12-8-3/h2H,1H2,(H,6,9)(H,10,11).
What are the key properties of 2-(1,2,4-oxadiazol-3-ylmethylamino)-2-oxoacetic acid?
2-(1,2,4-oxadiazol-3-ylmethylamino)-2-oxoacetic acid has a molecular weight of 171.11 g/mol, XLogP of -1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-oxadiazol-3-ylmethylamino)-2-oxoacetic acid is sourced from PubChem (CID 106406078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).