2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoacetic acid

C6H6N2O4 — CID 43444914

IUPAC2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)on1
InChIInChI=1S/C6H6N2O4/c1-3-2-4(12-8-3)7-5(9)6(10)11/h2H,1H3,(H,7,9)(H,10,11)
InChIKeyWFTNSXUCBQFGQP-UHFFFAOYSA-N
MW170.12 g/mol
LogP0.01
Rot. Bonds1

About 2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoacetic acid

2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoacetic acid (PubChem CID 43444914) has the molecular formula C6H6N2O4 and a molecular weight of 170.12 g/mol. Its IUPAC name is 2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoacetic acid
PubChem CID43444914
Molecular FormulaC6H6N2O4
Molecular Weight170.12 g/mol
Exact Mass170.03
IUPAC Name2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)on1
InChIInChI=1S/C6H6N2O4/c1-3-2-4(12-8-3)7-5(9)6(10)11/h2H,1H3,(H,7,9)(H,10,11)
InChIKeyWFTNSXUCBQFGQP-UHFFFAOYSA-N
XLogP0.01
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoacetic acid (CID 43444914) is 2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoacetic acid is Cc1cc(NC(=O)C(=O)O)on1.
What is the InChIKey of 2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoacetic acid?
The InChIKey is WFTNSXUCBQFGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4/c1-3-2-4(12-8-3)7-5(9)6(10)11/h2H,1H3,(H,7,9)(H,10,11).
What are the key properties of 2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoacetic acid?
2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoacetic acid has a molecular weight of 170.12 g/mol, XLogP of 0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoacetic acid is sourced from PubChem (CID 43444914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).