3-(1-cyclohex-3-en-1-ylprop-2-ynoxy)propanenitrile

C12H15NO — CID 5147848

IUPAC3-(1-cyclohex-3-en-1-ylprop-2-ynoxy)propanenitrile
SMILESC#CC(OCCC#N)C1CC=CCC1
InChIInChI=1S/C12H15NO/c1-2-12(14-10-6-9-13)11-7-4-3-5-8-11/h1,3-4,11-12H,5-8,10H2
InChIKeyDFGXVUAMGPOQFX-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.27
Rot. Bonds4

About 3-(1-cyclohex-3-en-1-ylprop-2-ynoxy)propanenitrile

3-(1-cyclohex-3-en-1-ylprop-2-ynoxy)propanenitrile (PubChem CID 5147848) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-(1-cyclohex-3-en-1-ylprop-2-ynoxy)propanenitrile.

Molecular Properties

Compound Name3-(1-cyclohex-3-en-1-ylprop-2-ynoxy)propanenitrile
PubChem CID5147848
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-(1-cyclohex-3-en-1-ylprop-2-ynoxy)propanenitrile
SMILESC#CC(OCCC#N)C1CC=CCC1
InChIInChI=1S/C12H15NO/c1-2-12(14-10-6-9-13)11-7-4-3-5-8-11/h1,3-4,11-12H,5-8,10H2
InChIKeyDFGXVUAMGPOQFX-UHFFFAOYSA-N
XLogP2.27
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohex-3-en-1-ylprop-2-ynoxy)propanenitrile?
The IUPAC name of 3-(1-cyclohex-3-en-1-ylprop-2-ynoxy)propanenitrile (CID 5147848) is 3-(1-cyclohex-3-en-1-ylprop-2-ynoxy)propanenitrile.
What is the SMILES notation for 3-(1-cyclohex-3-en-1-ylprop-2-ynoxy)propanenitrile?
The canonical SMILES for 3-(1-cyclohex-3-en-1-ylprop-2-ynoxy)propanenitrile is C#CC(OCCC#N)C1CC=CCC1.
What is the InChIKey of 3-(1-cyclohex-3-en-1-ylprop-2-ynoxy)propanenitrile?
The InChIKey is DFGXVUAMGPOQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-12(14-10-6-9-13)11-7-4-3-5-8-11/h1,3-4,11-12H,5-8,10H2.
What are the key properties of 3-(1-cyclohex-3-en-1-ylprop-2-ynoxy)propanenitrile?
3-(1-cyclohex-3-en-1-ylprop-2-ynoxy)propanenitrile has a molecular weight of 189.26 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohex-3-en-1-ylprop-2-ynoxy)propanenitrile is sourced from PubChem (CID 5147848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).