methyl 3-[(4-cyanophenyl)methoxy]-1,2-oxazole-5-carboxylate

C13H10N2O4 — CID 21471720

IUPACmethyl 3-[(4-cyanophenyl)methoxy]-1,2-oxazole-5-carboxylate
SMILESCOC(=O)c1cc(OCc2ccc(C#N)cc2)no1
InChIInChI=1S/C13H10N2O4/c1-17-13(16)11-6-12(15-19-11)18-8-10-4-2-9(7-14)3-5-10/h2-6H,8H2,1H3
InChIKeyWVLBDGSIRUGAIL-UHFFFAOYSA-N
MW258.23 g/mol
LogP1.91
Rot. Bonds4

About methyl 3-[(4-cyanophenyl)methoxy]-1,2-oxazole-5-carboxylate

methyl 3-[(4-cyanophenyl)methoxy]-1,2-oxazole-5-carboxylate (PubChem CID 21471720) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is methyl 3-[(4-cyanophenyl)methoxy]-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-cyanophenyl)methoxy]-1,2-oxazole-5-carboxylate
PubChem CID21471720
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Namemethyl 3-[(4-cyanophenyl)methoxy]-1,2-oxazole-5-carboxylate
SMILESCOC(=O)c1cc(OCc2ccc(C#N)cc2)no1
InChIInChI=1S/C13H10N2O4/c1-17-13(16)11-6-12(15-19-11)18-8-10-4-2-9(7-14)3-5-10/h2-6H,8H2,1H3
InChIKeyWVLBDGSIRUGAIL-UHFFFAOYSA-N
XLogP1.91
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyanophenyl)methoxy]-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-[(4-cyanophenyl)methoxy]-1,2-oxazole-5-carboxylate (CID 21471720) is methyl 3-[(4-cyanophenyl)methoxy]-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-[(4-cyanophenyl)methoxy]-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-[(4-cyanophenyl)methoxy]-1,2-oxazole-5-carboxylate is COC(=O)c1cc(OCc2ccc(C#N)cc2)no1.
What is the InChIKey of methyl 3-[(4-cyanophenyl)methoxy]-1,2-oxazole-5-carboxylate?
The InChIKey is WVLBDGSIRUGAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c1-17-13(16)11-6-12(15-19-11)18-8-10-4-2-9(7-14)3-5-10/h2-6H,8H2,1H3.
What are the key properties of methyl 3-[(4-cyanophenyl)methoxy]-1,2-oxazole-5-carboxylate?
methyl 3-[(4-cyanophenyl)methoxy]-1,2-oxazole-5-carboxylate has a molecular weight of 258.23 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-cyanophenyl)methoxy]-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 21471720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).