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

C7H7NO4 — CID 10654692

IUPACmethyl 3-acetyl-1,2-oxazole-5-carboxylate
SMILESCOC(=O)c1cc(C(C)=O)no1
InChIInChI=1S/C7H7NO4/c1-4(9)5-3-6(12-8-5)7(10)11-2/h3H,1-2H3
InChIKeyUJHMNWHOSURUON-UHFFFAOYSA-N
MW169.14 g/mol
LogP0.66
Rot. Bonds2

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

methyl 3-acetyl-1,2-oxazole-5-carboxylate (PubChem CID 10654692) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is methyl 3-acetyl-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyl-1,2-oxazole-5-carboxylate
PubChem CID10654692
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Namemethyl 3-acetyl-1,2-oxazole-5-carboxylate
SMILESCOC(=O)c1cc(C(C)=O)no1
InChIInChI=1S/C7H7NO4/c1-4(9)5-3-6(12-8-5)7(10)11-2/h3H,1-2H3
InChIKeyUJHMNWHOSURUON-UHFFFAOYSA-N
XLogP0.66
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-acetyl-1,2-oxazole-5-carboxylate (CID 10654692) is methyl 3-acetyl-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-acetyl-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-acetyl-1,2-oxazole-5-carboxylate is COC(=O)c1cc(C(C)=O)no1.
What is the InChIKey of methyl 3-acetyl-1,2-oxazole-5-carboxylate?
The InChIKey is UJHMNWHOSURUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c1-4(9)5-3-6(12-8-5)7(10)11-2/h3H,1-2H3.
What are the key properties of methyl 3-acetyl-1,2-oxazole-5-carboxylate?
methyl 3-acetyl-1,2-oxazole-5-carboxylate has a molecular weight of 169.14 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 10654692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).