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

C10H13N3O — CID 11052457

IUPAC5-cyclohexyl-3-(isocyanomethyl)-1,2,4-oxadiazole
SMILES[C-]#[N+]Cc1noc(C2CCCCC2)n1
InChIInChI=1S/C10H13N3O/c1-11-7-9-12-10(14-13-9)8-5-3-2-4-6-8/h8H,2-7H2
InChIKeyAGDSRNTZKKYCDC-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.54
Rot. Bonds2

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

5-cyclohexyl-3-(isocyanomethyl)-1,2,4-oxadiazole (PubChem CID 11052457) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 5-cyclohexyl-3-(isocyanomethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-cyclohexyl-3-(isocyanomethyl)-1,2,4-oxadiazole
PubChem CID11052457
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name5-cyclohexyl-3-(isocyanomethyl)-1,2,4-oxadiazole
SMILES[C-]#[N+]Cc1noc(C2CCCCC2)n1
InChIInChI=1S/C10H13N3O/c1-11-7-9-12-10(14-13-9)8-5-3-2-4-6-8/h8H,2-7H2
InChIKeyAGDSRNTZKKYCDC-UHFFFAOYSA-N
XLogP2.54
TPSA43.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.54
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-cyclohexyl-3-(isocyanomethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-cyclohexyl-3-(isocyanomethyl)-1,2,4-oxadiazole (CID 11052457) is 5-cyclohexyl-3-(isocyanomethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-cyclohexyl-3-(isocyanomethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-cyclohexyl-3-(isocyanomethyl)-1,2,4-oxadiazole is [C-]#[N+]Cc1noc(C2CCCCC2)n1.
What is the InChIKey of 5-cyclohexyl-3-(isocyanomethyl)-1,2,4-oxadiazole?
The InChIKey is AGDSRNTZKKYCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-11-7-9-12-10(14-13-9)8-5-3-2-4-6-8/h8H,2-7H2.
What are the key properties of 5-cyclohexyl-3-(isocyanomethyl)-1,2,4-oxadiazole?
5-cyclohexyl-3-(isocyanomethyl)-1,2,4-oxadiazole has a molecular weight of 191.23 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-3-(isocyanomethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 11052457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).