3-methoxycarbonyl-1,2-oxazole-5-carboxylic acid

C6H5NO5 — CID 71695313

IUPAC3-methoxycarbonyl-1,2-oxazole-5-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)O)on1
InChIInChI=1S/C6H5NO5/c1-11-6(10)3-2-4(5(8)9)12-7-3/h2H,1H3,(H,8,9)
InChIKeySHFORSIVIRQTIZ-UHFFFAOYSA-N
MW171.11 g/mol
LogP0.16
Rot. Bonds2

About 3-methoxycarbonyl-1,2-oxazole-5-carboxylic acid

3-methoxycarbonyl-1,2-oxazole-5-carboxylic acid (PubChem CID 71695313) has the molecular formula C6H5NO5 and a molecular weight of 171.11 g/mol. Its IUPAC name is 3-methoxycarbonyl-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-1,2-oxazole-5-carboxylic acid
PubChem CID71695313
Molecular FormulaC6H5NO5
Molecular Weight171.11 g/mol
Exact Mass171.02
IUPAC Name3-methoxycarbonyl-1,2-oxazole-5-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)O)on1
InChIInChI=1S/C6H5NO5/c1-11-6(10)3-2-4(5(8)9)12-7-3/h2H,1H3,(H,8,9)
InChIKeySHFORSIVIRQTIZ-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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Related Compounds

3-Methyl-5-isoxazolecarboxylic acid
CID 76947
3-Methylisoxazole-5-carboxylic acid
CID 853085
Methyl 5-methylisoxazole-3-carboxylate
CID 88245
5-Acetyl-isoxazole-3-carboxylic acid ethyl ester
CID 2736353
5-(Hydroxymethyl)-1,2-oxazole-3-carboxylic acid
CID 8027249
Methyl 5-(hydroxymethyl)-1,2-oxazole-3-carboxylate
CID 10034860
Ethyl 5-methylisoxazole-3-carboxylate
CID 76677
Ethyl 5-(hydroxymethyl)isoxazole-3-carboxylate
CID 8027233
Methyl 5-formyl-1,2-oxazole-3-carboxylate
CID 24976859
Methyl 3-acetylisoxazole-5-carboxylate
CID 10654692
Ethyl 5-formylisoxazole-3-carboxylate
CID 14439317
5-Acetyl-1,2-oxazole-3-carboxylic acid
CID 17867521

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-1,2-oxazole-5-carboxylic acid (CID 71695313) is 3-methoxycarbonyl-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-1,2-oxazole-5-carboxylic acid is COC(=O)c1cc(C(=O)O)on1.
What is the InChIKey of 3-methoxycarbonyl-1,2-oxazole-5-carboxylic acid?
The InChIKey is SHFORSIVIRQTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO5/c1-11-6(10)3-2-4(5(8)9)12-7-3/h2H,1H3,(H,8,9).
What are the key properties of 3-methoxycarbonyl-1,2-oxazole-5-carboxylic acid?
3-methoxycarbonyl-1,2-oxazole-5-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 3-methoxycarbonyl-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 71695313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).