ethyl 5-(hydroxymethyl)-1,3,4-oxadiazole-2-carboxylate

C6H8N2O4 — CID 131969481

IUPACethyl 5-(hydroxymethyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(CO)o1
InChIInChI=1S/C6H8N2O4/c1-2-11-6(10)5-8-7-4(3-9)12-5/h9H,2-3H2,1H3
InChIKeyORDKFOOBLRJHJH-UHFFFAOYSA-N
MW172.14 g/mol
LogP-0.26
Rot. Bonds3

About ethyl 5-(hydroxymethyl)-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(hydroxymethyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 131969481) has the molecular formula C6H8N2O4 and a molecular weight of 172.14 g/mol. Its IUPAC name is ethyl 5-(hydroxymethyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(hydroxymethyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID131969481
Molecular FormulaC6H8N2O4
Molecular Weight172.14 g/mol
Exact Mass172.05
IUPAC Nameethyl 5-(hydroxymethyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(CO)o1
InChIInChI=1S/C6H8N2O4/c1-2-11-6(10)5-8-7-4(3-9)12-5/h9H,2-3H2,1H3
InChIKeyORDKFOOBLRJHJH-UHFFFAOYSA-N
XLogP-0.26
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-octyl-1,3,4-oxadiazole-2-carboxylate
CID 112619344
ethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
CID 115960778
ethyl 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619358
ethyl 5-(aminomethyl)-1,3,4-oxadiazole-2-carboxylate;2,2,2-trifluoroacetic acid
CID 46856489
ethyl 5-[2-(chloroamino)ethyl]-1,3,4-oxadiazole-2-carboxylate
CID 118374926
ethyl 5-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxylate
CID 16767504
ethyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619354
ethyl 5-[(2,6-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
CID 112619256
ethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
CID 112619281
ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699752
ethyl 5-[(Z)-2-(methylamino)-3-(2-methylidenehydrazinyl)prop-2-enyl]-1,3,4-oxadiazole-2-carboxylate
CID 139498712
ethyl 5-(5-methyl-1,3-oxazol-2-yl)-1,3,4-oxadiazole-2-carboxylate
CID 177312454

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(hydroxymethyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(hydroxymethyl)-1,3,4-oxadiazole-2-carboxylate (CID 131969481) is ethyl 5-(hydroxymethyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(hydroxymethyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(hydroxymethyl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(CO)o1.
What is the InChIKey of ethyl 5-(hydroxymethyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is ORDKFOOBLRJHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O4/c1-2-11-6(10)5-8-7-4(3-9)12-5/h9H,2-3H2,1H3.
What are the key properties of ethyl 5-(hydroxymethyl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(hydroxymethyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 172.14 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(hydroxymethyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 131969481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).