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

C5H5NO3 — CID 853085

IUPAC3-methyl-1,2-oxazole-5-carboxylic acid
SMILESCc1cc(C(=O)O)on1
InChIInChI=1S/C5H5NO3/c1-3-2-4(5(7)8)9-6-3/h2H,1H3,(H,7,8)
InChIKeyHXIYCKAAQPHZBM-UHFFFAOYSA-N
MW127.10 g/mol
LogP0.68
Rot. Bonds1

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

3-methyl-1,2-oxazole-5-carboxylic acid (PubChem CID 853085) has the molecular formula C5H5NO3 and a molecular weight of 127.10 g/mol. Its IUPAC name is 3-methyl-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1,2-oxazole-5-carboxylic acid
PubChem CID853085
Molecular FormulaC5H5NO3
Molecular Weight127.10 g/mol
Exact Mass127.03
IUPAC Name3-methyl-1,2-oxazole-5-carboxylic acid
SMILESCc1cc(C(=O)O)on1
InChIInChI=1S/C5H5NO3/c1-3-2-4(5(7)8)9-6-3/h2H,1H3,(H,7,8)
InChIKeyHXIYCKAAQPHZBM-UHFFFAOYSA-N
XLogP0.68
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-5-isoxazolecarboxylic acid
CID 76947
3-(Propan-2-yl)-1,2-oxazole-5-carboxylic acid
CID 654542
3-Ethyl-1,2-oxazole-5-carboxylic acid
CID 6484277
(3-Methylisoxazol-5-yl)methanol
CID 10820493
5-(Hydroxymethyl)-1,2-oxazole-3-carboxylic acid
CID 8027249
1-(5-(Hydroxymethyl)isoxazol-3-yl)ethanone
CID 10558709
Methyl 3-methylisoxazole-5-carboxylate
CID 70492
3-Methylisoxazole-5-carboxylic acid ethyl ester
CID 10329487
3-Methyl-1,2-oxazole-5-carbaldehyde
CID 10582758
5-(Fluoromethyl)-1,2-oxazole-3-carboxylic acid
CID 10374574
(3-(Trifluoromethyl)-1,2-oxazol-5-yl)methanol
CID 13307993
3-Propyl-1,2-oxazole-5-carboxylic acid
CID 20072746

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-methyl-1,2-oxazole-5-carboxylic acid (CID 853085) is 3-methyl-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-methyl-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-methyl-1,2-oxazole-5-carboxylic acid is Cc1cc(C(=O)O)on1.
What is the InChIKey of 3-methyl-1,2-oxazole-5-carboxylic acid?
The InChIKey is HXIYCKAAQPHZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO3/c1-3-2-4(5(7)8)9-6-3/h2H,1H3,(H,7,8).
What are the key properties of 3-methyl-1,2-oxazole-5-carboxylic acid?
3-methyl-1,2-oxazole-5-carboxylic acid has a molecular weight of 127.10 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 853085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).