methyl 5-(difluoromethyl)-1,3,4-oxadiazole-2-carboxylate

C5H4F2N2O3 — CID 112619091

IUPACmethyl 5-(difluoromethyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(C(F)F)o1
InChIInChI=1S/C5H4F2N2O3/c1-11-5(10)4-9-8-3(12-4)2(6)7/h2H,1H3
InChIKeyJOJSJIHCORQSND-UHFFFAOYSA-N
MW178.09 g/mol
LogP0.79
Rot. Bonds2

About methyl 5-(difluoromethyl)-1,3,4-oxadiazole-2-carboxylate

methyl 5-(difluoromethyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 112619091) has the molecular formula C5H4F2N2O3 and a molecular weight of 178.09 g/mol. Its IUPAC name is methyl 5-(difluoromethyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(difluoromethyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID112619091
Molecular FormulaC5H4F2N2O3
Molecular Weight178.09 g/mol
Exact Mass178.02
IUPAC Namemethyl 5-(difluoromethyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(C(F)F)o1
InChIInChI=1S/C5H4F2N2O3/c1-11-5(10)4-9-8-3(12-4)2(6)7/h2H,1H3
InChIKeyJOJSJIHCORQSND-UHFFFAOYSA-N
XLogP0.79
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.09
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(difluoromethyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of methyl 5-(difluoromethyl)-1,3,4-oxadiazole-2-carboxylate (CID 112619091) is methyl 5-(difluoromethyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-(difluoromethyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for methyl 5-(difluoromethyl)-1,3,4-oxadiazole-2-carboxylate is COC(=O)c1nnc(C(F)F)o1.
What is the InChIKey of methyl 5-(difluoromethyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is JOJSJIHCORQSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2N2O3/c1-11-5(10)4-9-8-3(12-4)2(6)7/h2H,1H3.
What are the key properties of methyl 5-(difluoromethyl)-1,3,4-oxadiazole-2-carboxylate?
methyl 5-(difluoromethyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 178.09 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(difluoromethyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 112619091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).