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5-Methyl-1,3,4-oxadiazole-2-carboxylate

HCID 40428291
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
Cc1nnc(C(=O)[O-])o1
InChIKey
QPXQPPXGTQABCW-UHFFFAOYSA-M
Molecular formula
C4H3N2O3-
Average molar mass
127.08 g/mol
Monoisotopic mass
127.01436696

Names & identifiers

Preferred name
5-Methyl-1,3,4-oxadiazole-2-carboxylate
IUPAC
5-methyl-1,3,4-oxadiazole-2-carboxylate

Names & synonyms

5-methyl-1,3,4-oxadiazole-2-carboxylateSMSSF-0613699

Database identifiers

PubChem CID
40428291

Properties

Computed structural properties

XLogP
-0.1
Topological polar surface area
79.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
0
Heavy atoms
9
Formal charge
-1
Complexity
121

Related reactions

2 records
New reaction record
HRID 178482 reaction equation
HRID 178482As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 831698 reaction equation
HRID 831698As productTest data from https://doi.org/10.1039/C8SC04228D

Compound notes

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