1,2-oxazole-5-carboxylate

C4H2NO3- — CID 2060598

IUPAC1,2-oxazole-5-carboxylate
SMILESO=C([O-])c1ccno1
InChIInChI=1S/C4H3NO3/c6-4(7)3-1-2-5-8-3/h1-2H,(H,6,7)/p-1
InChIKeyMIIQJAUWHSUTIT-UHFFFAOYSA-M
MW112.06 g/mol
LogP-0.96
Rot. Bonds1

About 1,2-oxazole-5-carboxylate

1,2-oxazole-5-carboxylate (PubChem CID 2060598) has the molecular formula C4H2NO3- and a molecular weight of 112.06 g/mol. Its IUPAC name is 1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name1,2-oxazole-5-carboxylate
PubChem CID2060598
Molecular FormulaC4H2NO3-
Molecular Weight112.06 g/mol
Exact Mass112.00
IUPAC Name1,2-oxazole-5-carboxylate
SMILESO=C([O-])c1ccno1
InChIInChI=1S/C4H3NO3/c6-4(7)3-1-2-5-8-3/h1-2H,(H,6,7)/p-1
InChIKeyMIIQJAUWHSUTIT-UHFFFAOYSA-M
XLogP-0.96
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.06
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2-oxazole-5-carboxylate?
The IUPAC name of 1,2-oxazole-5-carboxylate (CID 2060598) is 1,2-oxazole-5-carboxylate.
What is the SMILES notation for 1,2-oxazole-5-carboxylate?
The canonical SMILES for 1,2-oxazole-5-carboxylate is O=C([O-])c1ccno1.
What is the InChIKey of 1,2-oxazole-5-carboxylate?
The InChIKey is MIIQJAUWHSUTIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H3NO3/c6-4(7)3-1-2-5-8-3/h1-2H,(H,6,7)/p-1.
What are the key properties of 1,2-oxazole-5-carboxylate?
1,2-oxazole-5-carboxylate has a molecular weight of 112.06 g/mol, XLogP of -0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-oxazole-5-carboxylate is sourced from PubChem (CID 2060598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).