methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate

C9H7NO4 — CID 12564532

IUPACmethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C9H7NO4/c1-13-8(11)5-2-3-6-7(4-5)14-9(12)10-6/h2-4H,1H3,(H,10,12)
InChIKeyFUJBKRLYHYJMNF-UHFFFAOYSA-N
MW193.16 g/mol
LogP0.91
Rot. Bonds1

About methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate

methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate (PubChem CID 12564532) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate
PubChem CID12564532
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Namemethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C9H7NO4/c1-13-8(11)5-2-3-6-7(4-5)14-9(12)10-6/h2-4H,1H3,(H,10,12)
InChIKeyFUJBKRLYHYJMNF-UHFFFAOYSA-N
XLogP0.91
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate?
The IUPAC name of methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate (CID 12564532) is methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate is COC(=O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate?
The InChIKey is FUJBKRLYHYJMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c1-13-8(11)5-2-3-6-7(4-5)14-9(12)10-6/h2-4H,1H3,(H,10,12).
What are the key properties of methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate?
methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate has a molecular weight of 193.16 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 12564532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).