ethyl 1-(2-ethoxy-2-oxoethyl)tetrazole-5-carboxylate

C8H12N4O4 — CID 54377216

IUPACethyl 1-(2-ethoxy-2-oxoethyl)tetrazole-5-carboxylate
SMILESCCOC(=O)Cn1nnnc1C(=O)OCC
InChIInChI=1S/C8H12N4O4/c1-3-15-6(13)5-12-7(9-10-11-12)8(14)16-4-2/h3-5H2,1-2H3
InChIKeyUXJLXSSSGQYJPM-UHFFFAOYSA-N
MW228.21 g/mol
LogP-0.59
Rot. Bonds5

About ethyl 1-(2-ethoxy-2-oxoethyl)tetrazole-5-carboxylate

ethyl 1-(2-ethoxy-2-oxoethyl)tetrazole-5-carboxylate (PubChem CID 54377216) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is ethyl 1-(2-ethoxy-2-oxoethyl)tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-ethoxy-2-oxoethyl)tetrazole-5-carboxylate
PubChem CID54377216
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Nameethyl 1-(2-ethoxy-2-oxoethyl)tetrazole-5-carboxylate
SMILESCCOC(=O)Cn1nnnc1C(=O)OCC
InChIInChI=1S/C8H12N4O4/c1-3-15-6(13)5-12-7(9-10-11-12)8(14)16-4-2/h3-5H2,1-2H3
InChIKeyUXJLXSSSGQYJPM-UHFFFAOYSA-N
XLogP-0.59
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-ethoxy-2-oxoethyl)tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-(2-ethoxy-2-oxoethyl)tetrazole-5-carboxylate (CID 54377216) is ethyl 1-(2-ethoxy-2-oxoethyl)tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-ethoxy-2-oxoethyl)tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2-ethoxy-2-oxoethyl)tetrazole-5-carboxylate is CCOC(=O)Cn1nnnc1C(=O)OCC.
What is the InChIKey of ethyl 1-(2-ethoxy-2-oxoethyl)tetrazole-5-carboxylate?
The InChIKey is UXJLXSSSGQYJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-3-15-6(13)5-12-7(9-10-11-12)8(14)16-4-2/h3-5H2,1-2H3.
What are the key properties of ethyl 1-(2-ethoxy-2-oxoethyl)tetrazole-5-carboxylate?
ethyl 1-(2-ethoxy-2-oxoethyl)tetrazole-5-carboxylate has a molecular weight of 228.21 g/mol, XLogP of -0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-ethoxy-2-oxoethyl)tetrazole-5-carboxylate is sourced from PubChem (CID 54377216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).