methyl 3-(cyanomethyl)-2-oxo-1,3-benzoxazole-5-carboxylate

C11H8N2O4 — CID 46786351

IUPACmethyl 3-(cyanomethyl)-2-oxo-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(=O)n(CC#N)c2c1
InChIInChI=1S/C11H8N2O4/c1-16-10(14)7-2-3-9-8(6-7)13(5-4-12)11(15)17-9/h2-3,6H,5H2,1H3
InChIKeyQPPDFMRRGSJBPO-UHFFFAOYSA-N
MW232.19 g/mol
LogP0.90
Rot. Bonds2

About methyl 3-(cyanomethyl)-2-oxo-1,3-benzoxazole-5-carboxylate

methyl 3-(cyanomethyl)-2-oxo-1,3-benzoxazole-5-carboxylate (PubChem CID 46786351) has the molecular formula C11H8N2O4 and a molecular weight of 232.19 g/mol. Its IUPAC name is methyl 3-(cyanomethyl)-2-oxo-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyanomethyl)-2-oxo-1,3-benzoxazole-5-carboxylate
PubChem CID46786351
Molecular FormulaC11H8N2O4
Molecular Weight232.19 g/mol
Exact Mass232.05
IUPAC Namemethyl 3-(cyanomethyl)-2-oxo-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(=O)n(CC#N)c2c1
InChIInChI=1S/C11H8N2O4/c1-16-10(14)7-2-3-9-8(6-7)13(5-4-12)11(15)17-9/h2-3,6H,5H2,1H3
InChIKeyQPPDFMRRGSJBPO-UHFFFAOYSA-N
XLogP0.90
TPSA85.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyanomethyl)-2-oxo-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 3-(cyanomethyl)-2-oxo-1,3-benzoxazole-5-carboxylate (CID 46786351) is methyl 3-(cyanomethyl)-2-oxo-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 3-(cyanomethyl)-2-oxo-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 3-(cyanomethyl)-2-oxo-1,3-benzoxazole-5-carboxylate is COC(=O)c1ccc2oc(=O)n(CC#N)c2c1.
What is the InChIKey of methyl 3-(cyanomethyl)-2-oxo-1,3-benzoxazole-5-carboxylate?
The InChIKey is QPPDFMRRGSJBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4/c1-16-10(14)7-2-3-9-8(6-7)13(5-4-12)11(15)17-9/h2-3,6H,5H2,1H3.
What are the key properties of methyl 3-(cyanomethyl)-2-oxo-1,3-benzoxazole-5-carboxylate?
methyl 3-(cyanomethyl)-2-oxo-1,3-benzoxazole-5-carboxylate has a molecular weight of 232.19 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyanomethyl)-2-oxo-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 46786351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).