dimethyl 1,2-oxazole-4,5-dicarboxylate

C7H7NO5 — CID 12857879

IUPACdimethyl 1,2-oxazole-4,5-dicarboxylate
SMILESCOC(=O)c1cnoc1C(=O)OC
InChIInChI=1S/C7H7NO5/c1-11-6(9)4-3-8-13-5(4)7(10)12-2/h3H,1-2H3
InChIKeyOIXIIGPPRSTENF-UHFFFAOYSA-N
MW185.13 g/mol
LogP0.25
Rot. Bonds2

About dimethyl 1,2-oxazole-4,5-dicarboxylate

dimethyl 1,2-oxazole-4,5-dicarboxylate (PubChem CID 12857879) has the molecular formula C7H7NO5 and a molecular weight of 185.13 g/mol. Its IUPAC name is dimethyl 1,2-oxazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,2-oxazole-4,5-dicarboxylate
PubChem CID12857879
Molecular FormulaC7H7NO5
Molecular Weight185.13 g/mol
Exact Mass185.03
IUPAC Namedimethyl 1,2-oxazole-4,5-dicarboxylate
SMILESCOC(=O)c1cnoc1C(=O)OC
InChIInChI=1S/C7H7NO5/c1-11-6(9)4-3-8-13-5(4)7(10)12-2/h3H,1-2H3
InChIKeyOIXIIGPPRSTENF-UHFFFAOYSA-N
XLogP0.25
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.13
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 1,2-oxazole-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 5-methylisoxazole-4-carboxylate
CID 7009317
Methyl 5-methyl-1,2-oxazole-4-carboxylate
CID 22309104
Ethyl 5-(diethoxymethyl)-1,2-oxazole-4-carboxylate
CID 121224398
Methyl 5-(methoxymethyl)isoxazole-4-carboxylate
CID 14787242
5-(Methoxymethyl)isoxazole-4-carboxylic acid
CID 14787251
1,2-Oxazole-4,5-dicarboxylic acid
CID 14787256
Ethyl 4-methylisoxazole-5-carboxylate
CID 15880726
Methyl 4-Methylisoxazole-5-carboxylate
CID 15880728
Propyl 4-methyl-1,2-oxazole-5-carboxylate
CID 66335738
Butyl 5-methyl-1,2-oxazole-4-carboxylate
CID 112725054
5-Ethoxycarbonylisoxazole-4-carboxylic acid
CID 117218699
4,5-Bis(methoxymethyl)-1,2-oxazole
CID 142037021

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,2-oxazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1,2-oxazole-4,5-dicarboxylate (CID 12857879) is dimethyl 1,2-oxazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1,2-oxazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1,2-oxazole-4,5-dicarboxylate is COC(=O)c1cnoc1C(=O)OC.
What is the InChIKey of dimethyl 1,2-oxazole-4,5-dicarboxylate?
The InChIKey is OIXIIGPPRSTENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO5/c1-11-6(9)4-3-8-13-5(4)7(10)12-2/h3H,1-2H3.
What are the key properties of dimethyl 1,2-oxazole-4,5-dicarboxylate?
dimethyl 1,2-oxazole-4,5-dicarboxylate has a molecular weight of 185.13 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,2-oxazole-4,5-dicarboxylate is sourced from PubChem (CID 12857879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).