5-hexyl-4,5-dihydro-1,2-oxazole-3-carbonitrile

C10H16N2O — CID 13081531

IUPAC5-hexyl-4,5-dihydro-1,2-oxazole-3-carbonitrile
SMILESCCCCCCC1CC(C#N)=NO1
InChIInChI=1S/C10H16N2O/c1-2-3-4-5-6-10-7-9(8-11)12-13-10/h10H,2-7H2,1H3
InChIKeyADXCJBYMNHFIAY-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.63
Rot. Bonds5

About 5-hexyl-4,5-dihydro-1,2-oxazole-3-carbonitrile

5-hexyl-4,5-dihydro-1,2-oxazole-3-carbonitrile (PubChem CID 13081531) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 5-hexyl-4,5-dihydro-1,2-oxazole-3-carbonitrile.

Molecular Properties

Compound Name5-hexyl-4,5-dihydro-1,2-oxazole-3-carbonitrile
PubChem CID13081531
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name5-hexyl-4,5-dihydro-1,2-oxazole-3-carbonitrile
SMILESCCCCCCC1CC(C#N)=NO1
InChIInChI=1S/C10H16N2O/c1-2-3-4-5-6-10-7-9(8-11)12-13-10/h10H,2-7H2,1H3
InChIKeyADXCJBYMNHFIAY-UHFFFAOYSA-N
XLogP2.63
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-hexyl-4,5-dihydro-1,2-oxazole-3-carbonitrile?
The IUPAC name of 5-hexyl-4,5-dihydro-1,2-oxazole-3-carbonitrile (CID 13081531) is 5-hexyl-4,5-dihydro-1,2-oxazole-3-carbonitrile.
What is the SMILES notation for 5-hexyl-4,5-dihydro-1,2-oxazole-3-carbonitrile?
The canonical SMILES for 5-hexyl-4,5-dihydro-1,2-oxazole-3-carbonitrile is CCCCCCC1CC(C#N)=NO1.
What is the InChIKey of 5-hexyl-4,5-dihydro-1,2-oxazole-3-carbonitrile?
The InChIKey is ADXCJBYMNHFIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-2-3-4-5-6-10-7-9(8-11)12-13-10/h10H,2-7H2,1H3.
What are the key properties of 5-hexyl-4,5-dihydro-1,2-oxazole-3-carbonitrile?
5-hexyl-4,5-dihydro-1,2-oxazole-3-carbonitrile has a molecular weight of 180.25 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-4,5-dihydro-1,2-oxazole-3-carbonitrile is sourced from PubChem (CID 13081531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).