4-[(2S,3S)-4-methylidene-5-oxo-2-phenyloxolan-3-yl]butanenitrile

C15H15NO2 — CID 134989173

IUPAC4-[(2S,3S)-4-methylidene-5-oxo-2-phenyloxolan-3-yl]butanenitrile
SMILESC=C1C(=O)O[C@H](c2ccccc2)[C@H]1CCCC#N
InChIInChI=1S/C15H15NO2/c1-11-13(9-5-6-10-16)14(18-15(11)17)12-7-3-2-4-8-12/h2-4,7-8,13-14H,1,5-6,9H2/t13-,14+/m0/s1
InChIKeyBCVLOYZIDYDXTM-UONOGXRCSA-N
MW241.29 g/mol
LogP3.15
Rot. Bonds4

About 4-[(2S,3S)-4-methylidene-5-oxo-2-phenyloxolan-3-yl]butanenitrile

4-[(2S,3S)-4-methylidene-5-oxo-2-phenyloxolan-3-yl]butanenitrile (PubChem CID 134989173) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-[(2S,3S)-4-methylidene-5-oxo-2-phenyloxolan-3-yl]butanenitrile.

Molecular Properties

Compound Name4-[(2S,3S)-4-methylidene-5-oxo-2-phenyloxolan-3-yl]butanenitrile
PubChem CID134989173
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name4-[(2S,3S)-4-methylidene-5-oxo-2-phenyloxolan-3-yl]butanenitrile
SMILESC=C1C(=O)O[C@H](c2ccccc2)[C@H]1CCCC#N
InChIInChI=1S/C15H15NO2/c1-11-13(9-5-6-10-16)14(18-15(11)17)12-7-3-2-4-8-12/h2-4,7-8,13-14H,1,5-6,9H2/t13-,14+/m0/s1
InChIKeyBCVLOYZIDYDXTM-UONOGXRCSA-N
XLogP3.15
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-4-methylidene-5-oxo-2-phenyloxolan-3-yl]butanenitrile?
The IUPAC name of 4-[(2S,3S)-4-methylidene-5-oxo-2-phenyloxolan-3-yl]butanenitrile (CID 134989173) is 4-[(2S,3S)-4-methylidene-5-oxo-2-phenyloxolan-3-yl]butanenitrile.
What is the SMILES notation for 4-[(2S,3S)-4-methylidene-5-oxo-2-phenyloxolan-3-yl]butanenitrile?
The canonical SMILES for 4-[(2S,3S)-4-methylidene-5-oxo-2-phenyloxolan-3-yl]butanenitrile is C=C1C(=O)O[C@H](c2ccccc2)[C@H]1CCCC#N.
What is the InChIKey of 4-[(2S,3S)-4-methylidene-5-oxo-2-phenyloxolan-3-yl]butanenitrile?
The InChIKey is BCVLOYZIDYDXTM-UONOGXRCSA-N. The full InChI is InChI=1S/C15H15NO2/c1-11-13(9-5-6-10-16)14(18-15(11)17)12-7-3-2-4-8-12/h2-4,7-8,13-14H,1,5-6,9H2/t13-,14+/m0/s1.
What are the key properties of 4-[(2S,3S)-4-methylidene-5-oxo-2-phenyloxolan-3-yl]butanenitrile?
4-[(2S,3S)-4-methylidene-5-oxo-2-phenyloxolan-3-yl]butanenitrile has a molecular weight of 241.29 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-4-methylidene-5-oxo-2-phenyloxolan-3-yl]butanenitrile is sourced from PubChem (CID 134989173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).