2-(oxolane-3-carbonyl)-4-phenylbuta-2,3-dienenitrile

C15H13NO2 — CID 126552671

IUPAC2-(oxolane-3-carbonyl)-4-phenylbuta-2,3-dienenitrile
SMILESN#CC(=C=Cc1ccccc1)C(=O)C1CCOC1
InChIInChI=1S/C15H13NO2/c16-10-13(15(17)14-8-9-18-11-14)7-6-12-4-2-1-3-5-12/h1-6,14H,8-9,11H2
InChIKeyHNEOZGJSRIKFAF-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.35
Rot. Bonds3

About 2-(oxolane-3-carbonyl)-4-phenylbuta-2,3-dienenitrile

2-(oxolane-3-carbonyl)-4-phenylbuta-2,3-dienenitrile (PubChem CID 126552671) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(oxolane-3-carbonyl)-4-phenylbuta-2,3-dienenitrile.

Molecular Properties

Compound Name2-(oxolane-3-carbonyl)-4-phenylbuta-2,3-dienenitrile
PubChem CID126552671
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name2-(oxolane-3-carbonyl)-4-phenylbuta-2,3-dienenitrile
SMILESN#CC(=C=Cc1ccccc1)C(=O)C1CCOC1
InChIInChI=1S/C15H13NO2/c16-10-13(15(17)14-8-9-18-11-14)7-6-12-4-2-1-3-5-12/h1-6,14H,8-9,11H2
InChIKeyHNEOZGJSRIKFAF-UHFFFAOYSA-N
XLogP2.35
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxolane-3-carbonyl)-4-phenylbuta-2,3-dienenitrile?
The IUPAC name of 2-(oxolane-3-carbonyl)-4-phenylbuta-2,3-dienenitrile (CID 126552671) is 2-(oxolane-3-carbonyl)-4-phenylbuta-2,3-dienenitrile.
What is the SMILES notation for 2-(oxolane-3-carbonyl)-4-phenylbuta-2,3-dienenitrile?
The canonical SMILES for 2-(oxolane-3-carbonyl)-4-phenylbuta-2,3-dienenitrile is N#CC(=C=Cc1ccccc1)C(=O)C1CCOC1.
What is the InChIKey of 2-(oxolane-3-carbonyl)-4-phenylbuta-2,3-dienenitrile?
The InChIKey is HNEOZGJSRIKFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c16-10-13(15(17)14-8-9-18-11-14)7-6-12-4-2-1-3-5-12/h1-6,14H,8-9,11H2.
What are the key properties of 2-(oxolane-3-carbonyl)-4-phenylbuta-2,3-dienenitrile?
2-(oxolane-3-carbonyl)-4-phenylbuta-2,3-dienenitrile has a molecular weight of 239.27 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolane-3-carbonyl)-4-phenylbuta-2,3-dienenitrile is sourced from PubChem (CID 126552671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).