methyl 5-(2-methyloxolan-3-yl)-1,3,4-oxadiazole-2-carboxylate

C9H12N2O4 — CID 112619114

IUPACmethyl 5-(2-methyloxolan-3-yl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(C2CCOC2C)o1
InChIInChI=1S/C9H12N2O4/c1-5-6(3-4-14-5)7-10-11-8(15-7)9(12)13-2/h5-6H,3-4H2,1-2H3
InChIKeyKJEHARWIMPHWRL-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.75
Rot. Bonds2

About methyl 5-(2-methyloxolan-3-yl)-1,3,4-oxadiazole-2-carboxylate

methyl 5-(2-methyloxolan-3-yl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 112619114) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is methyl 5-(2-methyloxolan-3-yl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methyloxolan-3-yl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID112619114
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Namemethyl 5-(2-methyloxolan-3-yl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(C2CCOC2C)o1
InChIInChI=1S/C9H12N2O4/c1-5-6(3-4-14-5)7-10-11-8(15-7)9(12)13-2/h5-6H,3-4H2,1-2H3
InChIKeyKJEHARWIMPHWRL-UHFFFAOYSA-N
XLogP0.75
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methyloxolan-3-yl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of methyl 5-(2-methyloxolan-3-yl)-1,3,4-oxadiazole-2-carboxylate (CID 112619114) is methyl 5-(2-methyloxolan-3-yl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-(2-methyloxolan-3-yl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for methyl 5-(2-methyloxolan-3-yl)-1,3,4-oxadiazole-2-carboxylate is COC(=O)c1nnc(C2CCOC2C)o1.
What is the InChIKey of methyl 5-(2-methyloxolan-3-yl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is KJEHARWIMPHWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-5-6(3-4-14-5)7-10-11-8(15-7)9(12)13-2/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 5-(2-methyloxolan-3-yl)-1,3,4-oxadiazole-2-carboxylate?
methyl 5-(2-methyloxolan-3-yl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 212.20 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methyloxolan-3-yl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 112619114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).