3-[4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-2-ynoxy]propanenitrile

C14H17NO — CID 100910742

IUPAC3-[4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-2-ynoxy]propanenitrile
SMILESN#CCCOCC#CC[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C14H17NO/c15-7-3-9-16-8-2-1-4-13-10-12-5-6-14(13)11-12/h5-6,12-14H,3-4,8-11H2/t12-,13+,14+/m1/s1
InChIKeyOSKLPQFHBLIPHR-RDBSUJKOSA-N
MW215.30 g/mol
LogP2.52
Rot. Bonds4

About 3-[4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-2-ynoxy]propanenitrile

3-[4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-2-ynoxy]propanenitrile (PubChem CID 100910742) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-[4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-2-ynoxy]propanenitrile.

Molecular Properties

Compound Name3-[4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-2-ynoxy]propanenitrile
PubChem CID100910742
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name3-[4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-2-ynoxy]propanenitrile
SMILESN#CCCOCC#CC[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C14H17NO/c15-7-3-9-16-8-2-1-4-13-10-12-5-6-14(13)11-12/h5-6,12-14H,3-4,8-11H2/t12-,13+,14+/m1/s1
InChIKeyOSKLPQFHBLIPHR-RDBSUJKOSA-N
XLogP2.52
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.52
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-[4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-2-ynoxy]propanenitrile?
The IUPAC name of 3-[4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-2-ynoxy]propanenitrile (CID 100910742) is 3-[4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-2-ynoxy]propanenitrile.
What is the SMILES notation for 3-[4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-2-ynoxy]propanenitrile?
The canonical SMILES for 3-[4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-2-ynoxy]propanenitrile is N#CCCOCC#CC[C@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of 3-[4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-2-ynoxy]propanenitrile?
The InChIKey is OSKLPQFHBLIPHR-RDBSUJKOSA-N. The full InChI is InChI=1S/C14H17NO/c15-7-3-9-16-8-2-1-4-13-10-12-5-6-14(13)11-12/h5-6,12-14H,3-4,8-11H2/t12-,13+,14+/m1/s1.
What are the key properties of 3-[4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-2-ynoxy]propanenitrile?
3-[4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-2-ynoxy]propanenitrile has a molecular weight of 215.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-2-ynoxy]propanenitrile is sourced from PubChem (CID 100910742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).