4-(difluoromethoxymethyl)-1,2,5-oxadiazole-3-carboxylic acid

C5H4F2N2O4 — CID 157031369

IUPAC4-(difluoromethoxymethyl)-1,2,5-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1nonc1COC(F)F
InChIInChI=1S/C5H4F2N2O4/c6-5(7)12-1-2-3(4(10)11)9-13-8-2/h5H,1H2,(H,10,11)
InChIKeyZQMADGDUPKRCRR-UHFFFAOYSA-N
MW194.09 g/mol
LogP0.51
Rot. Bonds4

About 4-(difluoromethoxymethyl)-1,2,5-oxadiazole-3-carboxylic acid

4-(difluoromethoxymethyl)-1,2,5-oxadiazole-3-carboxylic acid (PubChem CID 157031369) has the molecular formula C5H4F2N2O4 and a molecular weight of 194.09 g/mol. Its IUPAC name is 4-(difluoromethoxymethyl)-1,2,5-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethoxymethyl)-1,2,5-oxadiazole-3-carboxylic acid
PubChem CID157031369
Molecular FormulaC5H4F2N2O4
Molecular Weight194.09 g/mol
Exact Mass194.01
IUPAC Name4-(difluoromethoxymethyl)-1,2,5-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1nonc1COC(F)F
InChIInChI=1S/C5H4F2N2O4/c6-5(7)12-1-2-3(4(10)11)9-13-8-2/h5H,1H2,(H,10,11)
InChIKeyZQMADGDUPKRCRR-UHFFFAOYSA-N
XLogP0.51
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.09
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-Diethyl 1,2,5-oxadiazole-3,4-dicarboxylate
CID 1419102
Ethyl 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylate
CID 154642752
4-(Difluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 154984127
Ethyl 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylate
CID 156785282
4-(Difluoromethoxymethyl)-1,2,5-oxadiazole-3-carbaldehyde
CID 175397115
3-Carbethoxy-furoxan-4-carboxylic acid
CID 101924791
Methyl 4-methyl-1,2,5-oxadiazole-3-carboxylate
CID 23273428
Ethyl 4-methyl-1,2,5-oxadiazole-3-carboxylate
CID 4912931
4-Ethoxycarbonyl-1,2,5-oxadiazole-3-carboxylic acid
CID 12226730
Methyl 4-(hydroxymethyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate
CID 15225512
Methyl 4-(hydroxymethyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate
CID 15225513
4-(Hydroxymethyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 18993410

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxymethyl)-1,2,5-oxadiazole-3-carboxylic acid?
The IUPAC name of 4-(difluoromethoxymethyl)-1,2,5-oxadiazole-3-carboxylic acid (CID 157031369) is 4-(difluoromethoxymethyl)-1,2,5-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 4-(difluoromethoxymethyl)-1,2,5-oxadiazole-3-carboxylic acid?
The canonical SMILES for 4-(difluoromethoxymethyl)-1,2,5-oxadiazole-3-carboxylic acid is O=C(O)c1nonc1COC(F)F.
What is the InChIKey of 4-(difluoromethoxymethyl)-1,2,5-oxadiazole-3-carboxylic acid?
The InChIKey is ZQMADGDUPKRCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2N2O4/c6-5(7)12-1-2-3(4(10)11)9-13-8-2/h5H,1H2,(H,10,11).
What are the key properties of 4-(difluoromethoxymethyl)-1,2,5-oxadiazole-3-carboxylic acid?
4-(difluoromethoxymethyl)-1,2,5-oxadiazole-3-carboxylic acid has a molecular weight of 194.09 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxymethyl)-1,2,5-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 157031369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).