5-ethyl-3-(isocyanomethyl)-1,2,4-oxadiazole

C6H7N3O — CID 10654277

IUPAC5-ethyl-3-(isocyanomethyl)-1,2,4-oxadiazole
SMILES[C-]#[N+]Cc1noc(CC)n1
InChIInChI=1S/C6H7N3O/c1-3-6-8-5(4-7-2)9-10-6/h3-4H2,1H3
InChIKeyYDQHQLYSPHGVPM-UHFFFAOYSA-N
MW137.14 g/mol
LogP1.05
Rot. Bonds2

About 5-ethyl-3-(isocyanomethyl)-1,2,4-oxadiazole

5-ethyl-3-(isocyanomethyl)-1,2,4-oxadiazole (PubChem CID 10654277) has the molecular formula C6H7N3O and a molecular weight of 137.14 g/mol. Its IUPAC name is 5-ethyl-3-(isocyanomethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-ethyl-3-(isocyanomethyl)-1,2,4-oxadiazole
PubChem CID10654277
Molecular FormulaC6H7N3O
Molecular Weight137.14 g/mol
Exact Mass137.06
IUPAC Name5-ethyl-3-(isocyanomethyl)-1,2,4-oxadiazole
SMILES[C-]#[N+]Cc1noc(CC)n1
InChIInChI=1S/C6H7N3O/c1-3-6-8-5(4-7-2)9-10-6/h3-4H2,1H3
InChIKeyYDQHQLYSPHGVPM-UHFFFAOYSA-N
XLogP1.05
TPSA43.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(isocyanomethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-ethyl-3-(isocyanomethyl)-1,2,4-oxadiazole (CID 10654277) is 5-ethyl-3-(isocyanomethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-ethyl-3-(isocyanomethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-ethyl-3-(isocyanomethyl)-1,2,4-oxadiazole is [C-]#[N+]Cc1noc(CC)n1.
What is the InChIKey of 5-ethyl-3-(isocyanomethyl)-1,2,4-oxadiazole?
The InChIKey is YDQHQLYSPHGVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O/c1-3-6-8-5(4-7-2)9-10-6/h3-4H2,1H3.
What are the key properties of 5-ethyl-3-(isocyanomethyl)-1,2,4-oxadiazole?
5-ethyl-3-(isocyanomethyl)-1,2,4-oxadiazole has a molecular weight of 137.14 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(isocyanomethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 10654277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).