5-methyl-1,2-oxazole-3,4-dicarboxylic acid

C6H5NO5 — CID 5325763

IUPAC5-methyl-1,2-oxazole-3,4-dicarboxylic acid
SMILESCc1onc(C(=O)O)c1C(=O)O
InChIInChI=1S/C6H5NO5/c1-2-3(5(8)9)4(6(10)11)7-12-2/h1H3,(H,8,9)(H,10,11)
InChIKeyUDEVDMXIMWDTJE-UHFFFAOYSA-N
MW171.11 g/mol
LogP0.38
Rot. Bonds2

About 5-methyl-1,2-oxazole-3,4-dicarboxylic acid

5-methyl-1,2-oxazole-3,4-dicarboxylic acid (PubChem CID 5325763) has the molecular formula C6H5NO5 and a molecular weight of 171.11 g/mol. Its IUPAC name is 5-methyl-1,2-oxazole-3,4-dicarboxylic acid.

Molecular Properties

Compound Name5-methyl-1,2-oxazole-3,4-dicarboxylic acid
PubChem CID5325763
Molecular FormulaC6H5NO5
Molecular Weight171.11 g/mol
Exact Mass171.02
IUPAC Name5-methyl-1,2-oxazole-3,4-dicarboxylic acid
SMILESCc1onc(C(=O)O)c1C(=O)O
InChIInChI=1S/C6H5NO5/c1-2-3(5(8)9)4(6(10)11)7-12-2/h1H3,(H,8,9)(H,10,11)
InChIKeyUDEVDMXIMWDTJE-UHFFFAOYSA-N
XLogP0.38
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Isoxazolecarboxylic acid, 4-acetyl-5-methyl-, ethyl ester
CID 27536
3,5-Dimethylisoxazole-4-carboxylic acid
CID 75636
2-(Dimethyl-1,2-oxazol-4-yl)acetic acid
CID 2063338
3-Ethyl-5-methyl-1,2-oxazole-4-carboxylic acid
CID 2063310
Methyl 4-acetyl-5-methyl-1,2-oxazole-3-carboxylate
CID 2799417
3-Methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
CID 2775645
4,5-Dimethyl-isoxazole-3-carboxylic acid
CID 7018552
4-(Methoxymethyl)-5-methyl-3-isoxazolecarboxylic acid
CID 16490802
5-Ethyl-4-methyl-3-isoxazolecarboxylic acid
CID 25219329
5-Methyl-3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
CID 22456639
4-Methyl-5-(propan-2-yl)-1,2-oxazole-3-carboxylic acid
CID 53422581
Methyl 4-ethoxycarbonyl-5-methylisoxazole-3-carboxylate
CID 15682534

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,2-oxazole-3,4-dicarboxylic acid?
The IUPAC name of 5-methyl-1,2-oxazole-3,4-dicarboxylic acid (CID 5325763) is 5-methyl-1,2-oxazole-3,4-dicarboxylic acid.
What is the SMILES notation for 5-methyl-1,2-oxazole-3,4-dicarboxylic acid?
The canonical SMILES for 5-methyl-1,2-oxazole-3,4-dicarboxylic acid is Cc1onc(C(=O)O)c1C(=O)O.
What is the InChIKey of 5-methyl-1,2-oxazole-3,4-dicarboxylic acid?
The InChIKey is UDEVDMXIMWDTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO5/c1-2-3(5(8)9)4(6(10)11)7-12-2/h1H3,(H,8,9)(H,10,11).
What are the key properties of 5-methyl-1,2-oxazole-3,4-dicarboxylic acid?
5-methyl-1,2-oxazole-3,4-dicarboxylic acid has a molecular weight of 171.11 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,2-oxazole-3,4-dicarboxylic acid is sourced from PubChem (CID 5325763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).