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

C9H7NO4 — CID 648052

IUPACmethyl 2-oxo-1,3-benzoxazole-3-carboxylate
SMILESCOC(=O)n1c(=O)oc2ccccc21
InChIInChI=1S/C9H7NO4/c1-13-8(11)10-6-4-2-3-5-7(6)14-9(10)12/h2-5H,1H3
InChIKeyZKUCDTSBSGFVMM-UHFFFAOYSA-N
MW193.16 g/mol
LogP1.21
Rot. Bonds

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

methyl 2-oxo-1,3-benzoxazole-3-carboxylate (PubChem CID 648052) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is methyl 2-oxo-1,3-benzoxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-1,3-benzoxazole-3-carboxylate
PubChem CID648052
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Namemethyl 2-oxo-1,3-benzoxazole-3-carboxylate
SMILESCOC(=O)n1c(=O)oc2ccccc21
InChIInChI=1S/C9H7NO4/c1-13-8(11)10-6-4-2-3-5-7(6)14-9(10)12/h2-5H,1H3
InChIKeyZKUCDTSBSGFVMM-UHFFFAOYSA-N
XLogP1.21
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-1,3-benzoxazole-3-carboxylate?
The IUPAC name of methyl 2-oxo-1,3-benzoxazole-3-carboxylate (CID 648052) is methyl 2-oxo-1,3-benzoxazole-3-carboxylate.
What is the SMILES notation for methyl 2-oxo-1,3-benzoxazole-3-carboxylate?
The canonical SMILES for methyl 2-oxo-1,3-benzoxazole-3-carboxylate is COC(=O)n1c(=O)oc2ccccc21.
What is the InChIKey of methyl 2-oxo-1,3-benzoxazole-3-carboxylate?
The InChIKey is ZKUCDTSBSGFVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c1-13-8(11)10-6-4-2-3-5-7(6)14-9(10)12/h2-5H,1H3.
What are the key properties of methyl 2-oxo-1,3-benzoxazole-3-carboxylate?
methyl 2-oxo-1,3-benzoxazole-3-carboxylate has a molecular weight of 193.16 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-1,3-benzoxazole-3-carboxylate is sourced from PubChem (CID 648052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).