methyl 5-butyl-1,3,4-oxadiazole-2-carboxylate

C8H12N2O3 — CID 112619050

IUPACmethyl 5-butyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCCc1nnc(C(=O)OC)o1
InChIInChI=1S/C8H12N2O3/c1-3-4-5-6-9-10-7(13-6)8(11)12-2/h3-5H2,1-2H3
InChIKeyPIAWCOHMBQBFTO-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.20
Rot. Bonds4

About methyl 5-butyl-1,3,4-oxadiazole-2-carboxylate

methyl 5-butyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 112619050) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl 5-butyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-butyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID112619050
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Namemethyl 5-butyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCCc1nnc(C(=O)OC)o1
InChIInChI=1S/C8H12N2O3/c1-3-4-5-6-9-10-7(13-6)8(11)12-2/h3-5H2,1-2H3
InChIKeyPIAWCOHMBQBFTO-UHFFFAOYSA-N
XLogP1.20
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-butyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of methyl 5-butyl-1,3,4-oxadiazole-2-carboxylate (CID 112619050) is methyl 5-butyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-butyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for methyl 5-butyl-1,3,4-oxadiazole-2-carboxylate is CCCCc1nnc(C(=O)OC)o1.
What is the InChIKey of methyl 5-butyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is PIAWCOHMBQBFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-3-4-5-6-9-10-7(13-6)8(11)12-2/h3-5H2,1-2H3.
What are the key properties of methyl 5-butyl-1,3,4-oxadiazole-2-carboxylate?
methyl 5-butyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 112619050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).