methyl 3-formyl-1,2-oxazole-5-carboxylate

C6H5NO4 — CID 82416446

IUPACmethyl 3-formyl-1,2-oxazole-5-carboxylate
SMILESCOC(=O)c1cc(C=O)no1
InChIInChI=1S/C6H5NO4/c1-10-6(9)5-2-4(3-8)7-11-5/h2-3H,1H3
InChIKeyKRGQNAQIZPRAJC-UHFFFAOYSA-N
MW155.11 g/mol
LogP0.27
Rot. Bonds2

About methyl 3-formyl-1,2-oxazole-5-carboxylate

methyl 3-formyl-1,2-oxazole-5-carboxylate (PubChem CID 82416446) has the molecular formula C6H5NO4 and a molecular weight of 155.11 g/mol. Its IUPAC name is methyl 3-formyl-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-formyl-1,2-oxazole-5-carboxylate
PubChem CID82416446
Molecular FormulaC6H5NO4
Molecular Weight155.11 g/mol
Exact Mass155.02
IUPAC Namemethyl 3-formyl-1,2-oxazole-5-carboxylate
SMILESCOC(=O)c1cc(C=O)no1
InChIInChI=1S/C6H5NO4/c1-10-6(9)5-2-4(3-8)7-11-5/h2-3H,1H3
InChIKeyKRGQNAQIZPRAJC-UHFFFAOYSA-N
XLogP0.27
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.11
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 3-formyl-1,2-oxazole-5-carboxylate 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

Methyl 5-methylisoxazole-3-carboxylate
CID 88245
Methyl 5-(hydroxymethyl)-1,2-oxazole-3-carboxylate
CID 10034860
Methyl 3-methylisoxazole-5-carboxylate
CID 70492
Ethyl 5-methylisoxazole-3-carboxylate
CID 76677
Ethyl 5-(hydroxymethyl)isoxazole-3-carboxylate
CID 8027233
3-Methylisoxazole-5-carboxylic acid ethyl ester
CID 10329487
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-(Methoxymethyl)-1,2-oxazole-3-carboxylic acid
CID 19374997
5-(Methoxymethyl)-1,2-oxazole-3-carbaldehyde
CID 20099062
3-Ethyl 3,5-isoxazoledicarboxylate
CID 21648486

Frequently Asked Questions

What is the IUPAC name of methyl 3-formyl-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-formyl-1,2-oxazole-5-carboxylate (CID 82416446) is methyl 3-formyl-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-formyl-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-formyl-1,2-oxazole-5-carboxylate is COC(=O)c1cc(C=O)no1.
What is the InChIKey of methyl 3-formyl-1,2-oxazole-5-carboxylate?
The InChIKey is KRGQNAQIZPRAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4/c1-10-6(9)5-2-4(3-8)7-11-5/h2-3H,1H3.
What are the key properties of methyl 3-formyl-1,2-oxazole-5-carboxylate?
methyl 3-formyl-1,2-oxazole-5-carboxylate has a molecular weight of 155.11 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyl-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 82416446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).