dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate

C6H6N2O5 — CID 14088399

IUPACdimethyl 1,3,4-oxadiazole-2,5-dicarboxylate
SMILESCOC(=O)c1nnc(C(=O)OC)o1
InChIInChI=1S/C6H6N2O5/c1-11-5(9)3-7-8-4(13-3)6(10)12-2/h1-2H3
InChIKeyKJLNYDJOUIQDNX-UHFFFAOYSA-N
MW186.12 g/mol
LogP-0.36
Rot. Bonds2

About dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate

dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate (PubChem CID 14088399) has the molecular formula C6H6N2O5 and a molecular weight of 186.12 g/mol. Its IUPAC name is dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,3,4-oxadiazole-2,5-dicarboxylate
PubChem CID14088399
Molecular FormulaC6H6N2O5
Molecular Weight186.12 g/mol
Exact Mass186.03
IUPAC Namedimethyl 1,3,4-oxadiazole-2,5-dicarboxylate
SMILESCOC(=O)c1nnc(C(=O)OC)o1
InChIInChI=1S/C6H6N2O5/c1-11-5(9)3-7-8-4(13-3)6(10)12-2/h1-2H3
InChIKeyKJLNYDJOUIQDNX-UHFFFAOYSA-N
XLogP-0.36
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.12
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate?
The IUPAC name of dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate (CID 14088399) is dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate?
The canonical SMILES for dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate is COC(=O)c1nnc(C(=O)OC)o1.
What is the InChIKey of dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate?
The InChIKey is KJLNYDJOUIQDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O5/c1-11-5(9)3-7-8-4(13-3)6(10)12-2/h1-2H3.
What are the key properties of dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate?
dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate has a molecular weight of 186.12 g/mol, XLogP of -0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate is sourced from PubChem (CID 14088399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).