methyl 3-ethyl-2-oxo-1,3-benzoxazole-4-carboxylate

C11H11NO4 — CID 58297706

IUPACmethyl 3-ethyl-2-oxo-1,3-benzoxazole-4-carboxylate
SMILESCCn1c(=O)oc2cccc(C(=O)OC)c21
InChIInChI=1S/C11H11NO4/c1-3-12-9-7(10(13)15-2)5-4-6-8(9)16-11(12)14/h4-6H,3H2,1-2H3
InChIKeyBPRMUNKGSHMDFI-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.40
Rot. Bonds2

About methyl 3-ethyl-2-oxo-1,3-benzoxazole-4-carboxylate

methyl 3-ethyl-2-oxo-1,3-benzoxazole-4-carboxylate (PubChem CID 58297706) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is methyl 3-ethyl-2-oxo-1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-2-oxo-1,3-benzoxazole-4-carboxylate
PubChem CID58297706
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Namemethyl 3-ethyl-2-oxo-1,3-benzoxazole-4-carboxylate
SMILESCCn1c(=O)oc2cccc(C(=O)OC)c21
InChIInChI=1S/C11H11NO4/c1-3-12-9-7(10(13)15-2)5-4-6-8(9)16-11(12)14/h4-6H,3H2,1-2H3
InChIKeyBPRMUNKGSHMDFI-UHFFFAOYSA-N
XLogP1.40
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-2-oxo-1,3-benzoxazole-4-carboxylate?
The IUPAC name of methyl 3-ethyl-2-oxo-1,3-benzoxazole-4-carboxylate (CID 58297706) is methyl 3-ethyl-2-oxo-1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for methyl 3-ethyl-2-oxo-1,3-benzoxazole-4-carboxylate?
The canonical SMILES for methyl 3-ethyl-2-oxo-1,3-benzoxazole-4-carboxylate is CCn1c(=O)oc2cccc(C(=O)OC)c21.
What is the InChIKey of methyl 3-ethyl-2-oxo-1,3-benzoxazole-4-carboxylate?
The InChIKey is BPRMUNKGSHMDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-3-12-9-7(10(13)15-2)5-4-6-8(9)16-11(12)14/h4-6H,3H2,1-2H3.
What are the key properties of methyl 3-ethyl-2-oxo-1,3-benzoxazole-4-carboxylate?
methyl 3-ethyl-2-oxo-1,3-benzoxazole-4-carboxylate has a molecular weight of 221.21 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-2-oxo-1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 58297706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).