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

C10H16N2O3 — CID 104538304

IUPACmethyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCCCCc1nnc(C(=O)OC)o1
InChIInChI=1S/C10H16N2O3/c1-3-4-5-6-7-8-11-12-9(15-8)10(13)14-2/h3-7H2,1-2H3
InChIKeyIAWMKUOABCQBQG-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.98
Rot. Bonds6

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

methyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 104538304) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is methyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID104538304
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Namemethyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCCCCc1nnc(C(=O)OC)o1
InChIInChI=1S/C10H16N2O3/c1-3-4-5-6-7-8-11-12-9(15-8)10(13)14-2/h3-7H2,1-2H3
InChIKeyIAWMKUOABCQBQG-UHFFFAOYSA-N
XLogP1.98
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of methyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate (CID 104538304) is methyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for methyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate is CCCCCCc1nnc(C(=O)OC)o1.
What is the InChIKey of methyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is IAWMKUOABCQBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-3-4-5-6-7-8-11-12-9(15-8)10(13)14-2/h3-7H2,1-2H3.
What are the key properties of methyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate?
methyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hexyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 104538304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).