methyl 3-(3-cyanophenyl)-5-(methoxymethyl)-4H-1,2-oxazole-5-carboxylate

C14H14N2O4 — CID 10707456

IUPACmethyl 3-(3-cyanophenyl)-5-(methoxymethyl)-4H-1,2-oxazole-5-carboxylate
SMILESCOCC1(C(=O)OC)CC(c2cccc(C#N)c2)=NO1
InChIInChI=1S/C14H14N2O4/c1-18-9-14(13(17)19-2)7-12(16-20-14)11-5-3-4-10(6-11)8-15/h3-6H,7,9H2,1-2H3
InChIKeyWHKYHNCIBNXSQQ-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.24
Rot. Bonds4

About methyl 3-(3-cyanophenyl)-5-(methoxymethyl)-4H-1,2-oxazole-5-carboxylate

methyl 3-(3-cyanophenyl)-5-(methoxymethyl)-4H-1,2-oxazole-5-carboxylate (PubChem CID 10707456) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is methyl 3-(3-cyanophenyl)-5-(methoxymethyl)-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-cyanophenyl)-5-(methoxymethyl)-4H-1,2-oxazole-5-carboxylate
PubChem CID10707456
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namemethyl 3-(3-cyanophenyl)-5-(methoxymethyl)-4H-1,2-oxazole-5-carboxylate
SMILESCOCC1(C(=O)OC)CC(c2cccc(C#N)c2)=NO1
InChIInChI=1S/C14H14N2O4/c1-18-9-14(13(17)19-2)7-12(16-20-14)11-5-3-4-10(6-11)8-15/h3-6H,7,9H2,1-2H3
InChIKeyWHKYHNCIBNXSQQ-UHFFFAOYSA-N
XLogP1.24
TPSA80.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyanophenyl)-5-(methoxymethyl)-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-(3-cyanophenyl)-5-(methoxymethyl)-4H-1,2-oxazole-5-carboxylate (CID 10707456) is methyl 3-(3-cyanophenyl)-5-(methoxymethyl)-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-(3-cyanophenyl)-5-(methoxymethyl)-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-(3-cyanophenyl)-5-(methoxymethyl)-4H-1,2-oxazole-5-carboxylate is COCC1(C(=O)OC)CC(c2cccc(C#N)c2)=NO1.
What is the InChIKey of methyl 3-(3-cyanophenyl)-5-(methoxymethyl)-4H-1,2-oxazole-5-carboxylate?
The InChIKey is WHKYHNCIBNXSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-18-9-14(13(17)19-2)7-12(16-20-14)11-5-3-4-10(6-11)8-15/h3-6H,7,9H2,1-2H3.
What are the key properties of methyl 3-(3-cyanophenyl)-5-(methoxymethyl)-4H-1,2-oxazole-5-carboxylate?
methyl 3-(3-cyanophenyl)-5-(methoxymethyl)-4H-1,2-oxazole-5-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-cyanophenyl)-5-(methoxymethyl)-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 10707456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).