(Z)-2-(oxane-4-carbonyl)-3-phenylprop-2-enenitrile

C15H15NO2 — CID 122525892

IUPAC(Z)-2-(oxane-4-carbonyl)-3-phenylprop-2-enenitrile
SMILESN#C/C(=C/c1ccccc1)C(=O)C1CCOCC1
InChIInChI=1S/C15H15NO2/c16-11-14(10-12-4-2-1-3-5-12)15(17)13-6-8-18-9-7-13/h1-5,10,13H,6-9H2/b14-10-
InChIKeyWURZPUZKFZELTO-UVTDQMKNSA-N
MW241.29 g/mol
LogP2.59
Rot. Bonds3

About (Z)-2-(oxane-4-carbonyl)-3-phenylprop-2-enenitrile

(Z)-2-(oxane-4-carbonyl)-3-phenylprop-2-enenitrile (PubChem CID 122525892) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is (Z)-2-(oxane-4-carbonyl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(oxane-4-carbonyl)-3-phenylprop-2-enenitrile
PubChem CID122525892
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name(Z)-2-(oxane-4-carbonyl)-3-phenylprop-2-enenitrile
SMILESN#C/C(=C/c1ccccc1)C(=O)C1CCOCC1
InChIInChI=1S/C15H15NO2/c16-11-14(10-12-4-2-1-3-5-12)15(17)13-6-8-18-9-7-13/h1-5,10,13H,6-9H2/b14-10-
InChIKeyWURZPUZKFZELTO-UVTDQMKNSA-N
XLogP2.59
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.59
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 (Z)-2-(oxane-4-carbonyl)-3-phenylprop-2-enenitrile?
The IUPAC name of (Z)-2-(oxane-4-carbonyl)-3-phenylprop-2-enenitrile (CID 122525892) is (Z)-2-(oxane-4-carbonyl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-2-(oxane-4-carbonyl)-3-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-2-(oxane-4-carbonyl)-3-phenylprop-2-enenitrile is N#C/C(=C/c1ccccc1)C(=O)C1CCOCC1.
What is the InChIKey of (Z)-2-(oxane-4-carbonyl)-3-phenylprop-2-enenitrile?
The InChIKey is WURZPUZKFZELTO-UVTDQMKNSA-N. The full InChI is InChI=1S/C15H15NO2/c16-11-14(10-12-4-2-1-3-5-12)15(17)13-6-8-18-9-7-13/h1-5,10,13H,6-9H2/b14-10-.
What are the key properties of (Z)-2-(oxane-4-carbonyl)-3-phenylprop-2-enenitrile?
(Z)-2-(oxane-4-carbonyl)-3-phenylprop-2-enenitrile has a molecular weight of 241.29 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(oxane-4-carbonyl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 122525892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).