(3-methyl-1,2,4-oxadiazol-5-yl) hydrogen carbonate

C4H4N2O4 — CID 68907025

IUPAC(3-methyl-1,2,4-oxadiazol-5-yl) hydrogen carbonate
SMILESCc1noc(OC(=O)O)n1
InChIInChI=1S/C4H4N2O4/c1-2-5-3(10-6-2)9-4(7)8/h1H3,(H,7,8)
InChIKeyIEKAKVNLJHAQJT-UHFFFAOYSA-N
MW144.09 g/mol
LogP0.43
Rot. Bonds1

About (3-methyl-1,2,4-oxadiazol-5-yl) hydrogen carbonate

(3-methyl-1,2,4-oxadiazol-5-yl) hydrogen carbonate (PubChem CID 68907025) has the molecular formula C4H4N2O4 and a molecular weight of 144.09 g/mol. Its IUPAC name is (3-methyl-1,2,4-oxadiazol-5-yl) hydrogen carbonate.

Molecular Properties

Compound Name(3-methyl-1,2,4-oxadiazol-5-yl) hydrogen carbonate
PubChem CID68907025
Molecular FormulaC4H4N2O4
Molecular Weight144.09 g/mol
Exact Mass144.02
IUPAC Name(3-methyl-1,2,4-oxadiazol-5-yl) hydrogen carbonate
SMILESCc1noc(OC(=O)O)n1
InChIInChI=1S/C4H4N2O4/c1-2-5-3(10-6-2)9-4(7)8/h1H3,(H,7,8)
InChIKeyIEKAKVNLJHAQJT-UHFFFAOYSA-N
XLogP0.43
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.09
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl) hydrogen carbonate?
The IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl) hydrogen carbonate (CID 68907025) is (3-methyl-1,2,4-oxadiazol-5-yl) hydrogen carbonate.
What is the SMILES notation for (3-methyl-1,2,4-oxadiazol-5-yl) hydrogen carbonate?
The canonical SMILES for (3-methyl-1,2,4-oxadiazol-5-yl) hydrogen carbonate is Cc1noc(OC(=O)O)n1.
What is the InChIKey of (3-methyl-1,2,4-oxadiazol-5-yl) hydrogen carbonate?
The InChIKey is IEKAKVNLJHAQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O4/c1-2-5-3(10-6-2)9-4(7)8/h1H3,(H,7,8).
What are the key properties of (3-methyl-1,2,4-oxadiazol-5-yl) hydrogen carbonate?
(3-methyl-1,2,4-oxadiazol-5-yl) hydrogen carbonate has a molecular weight of 144.09 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2,4-oxadiazol-5-yl) hydrogen carbonate is sourced from PubChem (CID 68907025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).