ethyl 4-methyl-1,2,5-oxadiazole-3-carboxylate

C6H8N2O3 — CID 4912931

IUPACethyl 4-methyl-1,2,5-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1nonc1C
InChIInChI=1S/C6H8N2O3/c1-3-10-6(9)5-4(2)7-11-8-5/h3H2,1-2H3
InChIKeyKKLXHHIQNAUGMV-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.55
Rot. Bonds2

About ethyl 4-methyl-1,2,5-oxadiazole-3-carboxylate

ethyl 4-methyl-1,2,5-oxadiazole-3-carboxylate (PubChem CID 4912931) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is ethyl 4-methyl-1,2,5-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-1,2,5-oxadiazole-3-carboxylate
PubChem CID4912931
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Nameethyl 4-methyl-1,2,5-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1nonc1C
InChIInChI=1S/C6H8N2O3/c1-3-10-6(9)5-4(2)7-11-8-5/h3H2,1-2H3
InChIKeyKKLXHHIQNAUGMV-UHFFFAOYSA-N
XLogP0.55
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methyl-1,2,5-oxadiazole-3-carboxylic acid
CID 314768
3,4-Diethyl 1,2,5-oxadiazole-3,4-dicarboxylate
CID 1419102
Diethyl 1,2,5-oxadiazole-3,4-dicarboxylate 2-oxide
CID 263644
Ethyl 4-methyl-1,2,5-thiadiazole-3-carboxylate
CID 10583321
4H,6H-furo(3,4-c)(1,2,5)oxadiazol-4-one
CID 58941798
CID 10844655
CID 10844655
Methyl 4-methyl-1,2,5-thiadiazole-3-carboxylate
CID 10797022
Methyl 5-methyl-1-(2,2,2-trifluoroethoxy)triazole-4-carboxylate
CID 135080677
Ethyl 1-hydroxy-5-methyltriazole-4-carboxylate
CID 85913560
Ethyl 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylate
CID 154642752
Ethyl 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylate
CID 156785282
4-(Difluoromethoxymethyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 157031369

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-1,2,5-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 4-methyl-1,2,5-oxadiazole-3-carboxylate (CID 4912931) is ethyl 4-methyl-1,2,5-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-1,2,5-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-1,2,5-oxadiazole-3-carboxylate is CCOC(=O)c1nonc1C.
What is the InChIKey of ethyl 4-methyl-1,2,5-oxadiazole-3-carboxylate?
The InChIKey is KKLXHHIQNAUGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3/c1-3-10-6(9)5-4(2)7-11-8-5/h3H2,1-2H3.
What are the key properties of ethyl 4-methyl-1,2,5-oxadiazole-3-carboxylate?
ethyl 4-methyl-1,2,5-oxadiazole-3-carboxylate has a molecular weight of 156.14 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-1,2,5-oxadiazole-3-carboxylate is sourced from PubChem (CID 4912931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).