(4-carboxyoxy-1,2,5-oxadiazol-3-yl) ethyl carbonate

C6H6N2O7 — CID 70527253

IUPAC(4-carboxyoxy-1,2,5-oxadiazol-3-yl) ethyl carbonate
SMILESCCOC(=O)Oc1nonc1OC(=O)O
InChIInChI=1S/C6H6N2O7/c1-2-12-6(11)14-4-3(7-15-8-4)13-5(9)10/h2H2,1H3,(H,9,10)
InChIKeyKHAQZYJLSPRLRI-UHFFFAOYSA-N
MW218.12 g/mol
LogP0.66
Rot. Bonds3

About (4-carboxyoxy-1,2,5-oxadiazol-3-yl) ethyl carbonate

(4-carboxyoxy-1,2,5-oxadiazol-3-yl) ethyl carbonate (PubChem CID 70527253) has the molecular formula C6H6N2O7 and a molecular weight of 218.12 g/mol. Its IUPAC name is (4-carboxyoxy-1,2,5-oxadiazol-3-yl) ethyl carbonate.

Molecular Properties

Compound Name(4-carboxyoxy-1,2,5-oxadiazol-3-yl) ethyl carbonate
PubChem CID70527253
Molecular FormulaC6H6N2O7
Molecular Weight218.12 g/mol
Exact Mass218.02
IUPAC Name(4-carboxyoxy-1,2,5-oxadiazol-3-yl) ethyl carbonate
SMILESCCOC(=O)Oc1nonc1OC(=O)O
InChIInChI=1S/C6H6N2O7/c1-2-12-6(11)14-4-3(7-15-8-4)13-5(9)10/h2H2,1H3,(H,9,10)
InChIKeyKHAQZYJLSPRLRI-UHFFFAOYSA-N
XLogP0.66
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.12
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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(5-bromo-2-methylpyrimidin-4-yl) ethyl carbonate
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(2-amino-5-bromo-1,3-thiazol-4-yl) ethyl carbonate
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(6-chloro-5-fluoro-2-methylpyrimidin-4-yl) ethyl carbonate
CID 23177802
CID 175796855
CID 175796855
(5,6-diamino-2-ethoxycarbonyloxy-3-pyridinyl) ethyl carbonate
CID 22363959
ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate
CID 171836152
ethyl hydrogen carbonate;sulfane
CID 174718172
magnesium;diethyl carbonate;hydride
CID 173249173
CID 131876272
CID 131876272
acetylene;diethyl carbonate
CID 87073597
(2-ethoxycarbonyloxyphenyl) propyl carbonate
CID 171768245

Frequently Asked Questions

What is the IUPAC name of (4-carboxyoxy-1,2,5-oxadiazol-3-yl) ethyl carbonate?
The IUPAC name of (4-carboxyoxy-1,2,5-oxadiazol-3-yl) ethyl carbonate (CID 70527253) is (4-carboxyoxy-1,2,5-oxadiazol-3-yl) ethyl carbonate.
What is the SMILES notation for (4-carboxyoxy-1,2,5-oxadiazol-3-yl) ethyl carbonate?
The canonical SMILES for (4-carboxyoxy-1,2,5-oxadiazol-3-yl) ethyl carbonate is CCOC(=O)Oc1nonc1OC(=O)O.
What is the InChIKey of (4-carboxyoxy-1,2,5-oxadiazol-3-yl) ethyl carbonate?
The InChIKey is KHAQZYJLSPRLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O7/c1-2-12-6(11)14-4-3(7-15-8-4)13-5(9)10/h2H2,1H3,(H,9,10).
What are the key properties of (4-carboxyoxy-1,2,5-oxadiazol-3-yl) ethyl carbonate?
(4-carboxyoxy-1,2,5-oxadiazol-3-yl) ethyl carbonate has a molecular weight of 218.12 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxyoxy-1,2,5-oxadiazol-3-yl) ethyl carbonate is sourced from PubChem (CID 70527253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).