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

C7H7NO4 — CID 119087702

IUPACethyl 2-formyl-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(C=O)o1
InChIInChI=1S/C7H7NO4/c1-2-11-7(10)5-3-8-6(4-9)12-5/h3-4H,2H2,1H3
InChIKeyURMUXJMGVXECJB-UHFFFAOYSA-N
MW169.14 g/mol
LogP0.66
Rot. Bonds3

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

ethyl 2-formyl-1,3-oxazole-5-carboxylate (PubChem CID 119087702) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is ethyl 2-formyl-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-formyl-1,3-oxazole-5-carboxylate
PubChem CID119087702
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Nameethyl 2-formyl-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(C=O)o1
InChIInChI=1S/C7H7NO4/c1-2-11-7(10)5-3-8-6(4-9)12-5/h3-4H,2H2,1H3
InChIKeyURMUXJMGVXECJB-UHFFFAOYSA-N
XLogP0.66
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-1,3-oxazole-5-carboxylate
CID 12639612
ethyl 2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 158434340
ethyl 2-(trifluoromethylsulfanyl)-1,3-oxazole-5-carboxylate
CID 156769459
ethyl 2-(2-chloro-1,3-oxazole-5-carbonyl)oxy-1,3-oxazole-5-carboxylate
CID 175325734
butyl 2-methyl-1,3-oxazole-5-carboxylate
CID 135122446
ethyl 5-formyl-6-hydroxy-1-benzofuran-2-carboxylate
CID 10823563
ethyl 6-chloro-5-formylpyridine-3-carboxylate
CID 150533511
ethyl 2-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]amino]-1,3-oxazole-5-carboxylate
CID 166302642
ethyl 5-formyl-3-methylpyridine-2-carboxylate
CID 145295306
ethyl 5-[(2-formylphenoxy)methyl]furan-2-carboxylate
CID 28913574
ethyl 2-(2-pyridin-3-ylethynyl)-1,3-oxazole-5-carboxylate
CID 162391910
ethyl 2-(2-methoxyanilino)-1,3-oxazole-5-carboxylate
CID 139225277

Frequently Asked Questions

What is the IUPAC name of ethyl 2-formyl-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-formyl-1,3-oxazole-5-carboxylate (CID 119087702) is ethyl 2-formyl-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-formyl-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-formyl-1,3-oxazole-5-carboxylate is CCOC(=O)c1cnc(C=O)o1.
What is the InChIKey of ethyl 2-formyl-1,3-oxazole-5-carboxylate?
The InChIKey is URMUXJMGVXECJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c1-2-11-7(10)5-3-8-6(4-9)12-5/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-formyl-1,3-oxazole-5-carboxylate?
ethyl 2-formyl-1,3-oxazole-5-carboxylate has a molecular weight of 169.14 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formyl-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 119087702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).