(E,2R)-5-(5-methylfuran-2-yl)-3-oxo-2-pyridin-2-ylpent-4-enenitrile

C15H12N2O2 — CID 94189734

IUPAC(E,2R)-5-(5-methylfuran-2-yl)-3-oxo-2-pyridin-2-ylpent-4-enenitrile
SMILESCc1ccc(/C=C/C(=O)[C@@H](C#N)c2ccccn2)o1
InChIInChI=1S/C15H12N2O2/c1-11-5-6-12(19-11)7-8-15(18)13(10-16)14-4-2-3-9-17-14/h2-9,13H,1H3/b8-7+/t13-/m0/s1
InChIKeyCJECDDUKNAPVJG-GWJCSSMESA-N
MW252.27 g/mol
LogP2.87
Rot. Bonds4

About (E,2R)-5-(5-methylfuran-2-yl)-3-oxo-2-pyridin-2-ylpent-4-enenitrile

(E,2R)-5-(5-methylfuran-2-yl)-3-oxo-2-pyridin-2-ylpent-4-enenitrile (PubChem CID 94189734) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is (E,2R)-5-(5-methylfuran-2-yl)-3-oxo-2-pyridin-2-ylpent-4-enenitrile.

Molecular Properties

Compound Name(E,2R)-5-(5-methylfuran-2-yl)-3-oxo-2-pyridin-2-ylpent-4-enenitrile
PubChem CID94189734
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name(E,2R)-5-(5-methylfuran-2-yl)-3-oxo-2-pyridin-2-ylpent-4-enenitrile
SMILESCc1ccc(/C=C/C(=O)[C@@H](C#N)c2ccccn2)o1
InChIInChI=1S/C15H12N2O2/c1-11-5-6-12(19-11)7-8-15(18)13(10-16)14-4-2-3-9-17-14/h2-9,13H,1H3/b8-7+/t13-/m0/s1
InChIKeyCJECDDUKNAPVJG-GWJCSSMESA-N
XLogP2.87
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,2R)-5-(5-methylfuran-2-yl)-3-oxo-2-pyridin-2-ylpent-4-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,2R)-5-(5-methylfuran-2-yl)-3-oxo-2-pyridin-2-ylpent-4-enenitrile?
The IUPAC name of (E,2R)-5-(5-methylfuran-2-yl)-3-oxo-2-pyridin-2-ylpent-4-enenitrile (CID 94189734) is (E,2R)-5-(5-methylfuran-2-yl)-3-oxo-2-pyridin-2-ylpent-4-enenitrile.
What is the SMILES notation for (E,2R)-5-(5-methylfuran-2-yl)-3-oxo-2-pyridin-2-ylpent-4-enenitrile?
The canonical SMILES for (E,2R)-5-(5-methylfuran-2-yl)-3-oxo-2-pyridin-2-ylpent-4-enenitrile is Cc1ccc(/C=C/C(=O)[C@@H](C#N)c2ccccn2)o1.
What is the InChIKey of (E,2R)-5-(5-methylfuran-2-yl)-3-oxo-2-pyridin-2-ylpent-4-enenitrile?
The InChIKey is CJECDDUKNAPVJG-GWJCSSMESA-N. The full InChI is InChI=1S/C15H12N2O2/c1-11-5-6-12(19-11)7-8-15(18)13(10-16)14-4-2-3-9-17-14/h2-9,13H,1H3/b8-7+/t13-/m0/s1.
What are the key properties of (E,2R)-5-(5-methylfuran-2-yl)-3-oxo-2-pyridin-2-ylpent-4-enenitrile?
(E,2R)-5-(5-methylfuran-2-yl)-3-oxo-2-pyridin-2-ylpent-4-enenitrile has a molecular weight of 252.27 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-5-(5-methylfuran-2-yl)-3-oxo-2-pyridin-2-ylpent-4-enenitrile is sourced from PubChem (CID 94189734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).