5-methoxycarbonyl-1,3-oxazole-4-carboxylic acid

C6H5NO5 — CID 130140430

IUPAC5-methoxycarbonyl-1,3-oxazole-4-carboxylic acid
SMILESCOC(=O)c1ocnc1C(=O)O
InChIInChI=1S/C6H5NO5/c1-11-6(10)4-3(5(8)9)7-2-12-4/h2H,1H3,(H,8,9)
InChIKeyNGSYVIADMOIKHH-UHFFFAOYSA-N
MW171.11 g/mol
LogP0.16
Rot. Bonds2

About 5-methoxycarbonyl-1,3-oxazole-4-carboxylic acid

5-methoxycarbonyl-1,3-oxazole-4-carboxylic acid (PubChem CID 130140430) has the molecular formula C6H5NO5 and a molecular weight of 171.11 g/mol. Its IUPAC name is 5-methoxycarbonyl-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-1,3-oxazole-4-carboxylic acid
PubChem CID130140430
Molecular FormulaC6H5NO5
Molecular Weight171.11 g/mol
Exact Mass171.02
IUPAC Name5-methoxycarbonyl-1,3-oxazole-4-carboxylic acid
SMILESCOC(=O)c1ocnc1C(=O)O
InChIInChI=1S/C6H5NO5/c1-11-6(10)4-3(5(8)9)7-2-12-4/h2H,1H3,(H,8,9)
InChIKeyNGSYVIADMOIKHH-UHFFFAOYSA-N
XLogP0.16
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-1,3-oxazole-4-carboxylic acid (CID 130140430) is 5-methoxycarbonyl-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-1,3-oxazole-4-carboxylic acid is COC(=O)c1ocnc1C(=O)O.
What is the InChIKey of 5-methoxycarbonyl-1,3-oxazole-4-carboxylic acid?
The InChIKey is NGSYVIADMOIKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO5/c1-11-6(10)4-3(5(8)9)7-2-12-4/h2H,1H3,(H,8,9).
What are the key properties of 5-methoxycarbonyl-1,3-oxazole-4-carboxylic acid?
5-methoxycarbonyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 171.11 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 130140430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).