2-(oxolane-3-carbonyl)-3-phenylprop-2-enenitrile

C14H13NO2 — CID 122525969

IUPAC2-(oxolane-3-carbonyl)-3-phenylprop-2-enenitrile
SMILESN#CC(=Cc1ccccc1)C(=O)C1CCOC1
InChIInChI=1S/C14H13NO2/c15-9-13(8-11-4-2-1-3-5-11)14(16)12-6-7-17-10-12/h1-5,8,12H,6-7,10H2
InChIKeyLPHQVBVBWUBVAJ-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.20
Rot. Bonds3

About 2-(oxolane-3-carbonyl)-3-phenylprop-2-enenitrile

2-(oxolane-3-carbonyl)-3-phenylprop-2-enenitrile (PubChem CID 122525969) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-(oxolane-3-carbonyl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name2-(oxolane-3-carbonyl)-3-phenylprop-2-enenitrile
PubChem CID122525969
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name2-(oxolane-3-carbonyl)-3-phenylprop-2-enenitrile
SMILESN#CC(=Cc1ccccc1)C(=O)C1CCOC1
InChIInChI=1S/C14H13NO2/c15-9-13(8-11-4-2-1-3-5-11)14(16)12-6-7-17-10-12/h1-5,8,12H,6-7,10H2
InChIKeyLPHQVBVBWUBVAJ-UHFFFAOYSA-N
XLogP2.20
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.20
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)-3-phenylprop-2-enenitrile?
The IUPAC name of 2-(oxolane-3-carbonyl)-3-phenylprop-2-enenitrile (CID 122525969) is 2-(oxolane-3-carbonyl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for 2-(oxolane-3-carbonyl)-3-phenylprop-2-enenitrile?
The canonical SMILES for 2-(oxolane-3-carbonyl)-3-phenylprop-2-enenitrile is N#CC(=Cc1ccccc1)C(=O)C1CCOC1.
What is the InChIKey of 2-(oxolane-3-carbonyl)-3-phenylprop-2-enenitrile?
The InChIKey is LPHQVBVBWUBVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c15-9-13(8-11-4-2-1-3-5-11)14(16)12-6-7-17-10-12/h1-5,8,12H,6-7,10H2.
What are the key properties of 2-(oxolane-3-carbonyl)-3-phenylprop-2-enenitrile?
2-(oxolane-3-carbonyl)-3-phenylprop-2-enenitrile has a molecular weight of 227.26 g/mol, XLogP of 2.20, 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)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 122525969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).