methyl 5-oxo-3-phenyl-2H-1,2-oxazole-4-carboxylate

C11H9NO4 — CID 13099037

IUPACmethyl 5-oxo-3-phenyl-2H-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)[nH]oc1=O
InChIInChI=1S/C11H9NO4/c1-15-10(13)8-9(12-16-11(8)14)7-5-3-2-4-6-7/h2-6,12H,1H3
InChIKeyWHOIGAJMQDOCRO-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.42
Rot. Bonds2

About methyl 5-oxo-3-phenyl-2H-1,2-oxazole-4-carboxylate

methyl 5-oxo-3-phenyl-2H-1,2-oxazole-4-carboxylate (PubChem CID 13099037) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is methyl 5-oxo-3-phenyl-2H-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-3-phenyl-2H-1,2-oxazole-4-carboxylate
PubChem CID13099037
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Namemethyl 5-oxo-3-phenyl-2H-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)[nH]oc1=O
InChIInChI=1S/C11H9NO4/c1-15-10(13)8-9(12-16-11(8)14)7-5-3-2-4-6-7/h2-6,12H,1H3
InChIKeyWHOIGAJMQDOCRO-UHFFFAOYSA-N
XLogP1.42
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-3-phenyl-2H-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 5-oxo-3-phenyl-2H-1,2-oxazole-4-carboxylate (CID 13099037) is methyl 5-oxo-3-phenyl-2H-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-oxo-3-phenyl-2H-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-oxo-3-phenyl-2H-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2ccccc2)[nH]oc1=O.
What is the InChIKey of methyl 5-oxo-3-phenyl-2H-1,2-oxazole-4-carboxylate?
The InChIKey is WHOIGAJMQDOCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-15-10(13)8-9(12-16-11(8)14)7-5-3-2-4-6-7/h2-6,12H,1H3.
What are the key properties of methyl 5-oxo-3-phenyl-2H-1,2-oxazole-4-carboxylate?
methyl 5-oxo-3-phenyl-2H-1,2-oxazole-4-carboxylate has a molecular weight of 219.20 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-3-phenyl-2H-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 13099037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).