(4E)-4-(cyanomethylidene)-2-methyl-1-oxo-3H-isoquinoline-3-carbonitrile

C13H9N3O — CID 12533627

IUPAC(4E)-4-(cyanomethylidene)-2-methyl-1-oxo-3H-isoquinoline-3-carbonitrile
SMILESCN1C(=O)c2ccccc2/C(=C\C#N)C1C#N
InChIInChI=1S/C13H9N3O/c1-16-12(8-15)10(6-7-14)9-4-2-3-5-11(9)13(16)17/h2-6,12H,1H3/b10-6+
InChIKeyQOUTYISOSHLHKA-UXBLZVDNSA-N
MW223.23 g/mol
LogP1.57
Rot. Bonds

About (4E)-4-(cyanomethylidene)-2-methyl-1-oxo-3H-isoquinoline-3-carbonitrile

(4E)-4-(cyanomethylidene)-2-methyl-1-oxo-3H-isoquinoline-3-carbonitrile (PubChem CID 12533627) has the molecular formula C13H9N3O and a molecular weight of 223.23 g/mol. Its IUPAC name is (4E)-4-(cyanomethylidene)-2-methyl-1-oxo-3H-isoquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4E)-4-(cyanomethylidene)-2-methyl-1-oxo-3H-isoquinoline-3-carbonitrile
PubChem CID12533627
Molecular FormulaC13H9N3O
Molecular Weight223.23 g/mol
Exact Mass223.07
IUPAC Name(4E)-4-(cyanomethylidene)-2-methyl-1-oxo-3H-isoquinoline-3-carbonitrile
SMILESCN1C(=O)c2ccccc2/C(=C\C#N)C1C#N
InChIInChI=1S/C13H9N3O/c1-16-12(8-15)10(6-7-14)9-4-2-3-5-11(9)13(16)17/h2-6,12H,1H3/b10-6+
InChIKeyQOUTYISOSHLHKA-UXBLZVDNSA-N
XLogP1.57
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4E)-4-(cyanomethylidene)-2-methyl-1-oxo-3H-isoquinoline-3-carbonitrile 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 (4E)-4-(cyanomethylidene)-2-methyl-1-oxo-3H-isoquinoline-3-carbonitrile?
The IUPAC name of (4E)-4-(cyanomethylidene)-2-methyl-1-oxo-3H-isoquinoline-3-carbonitrile (CID 12533627) is (4E)-4-(cyanomethylidene)-2-methyl-1-oxo-3H-isoquinoline-3-carbonitrile.
What is the SMILES notation for (4E)-4-(cyanomethylidene)-2-methyl-1-oxo-3H-isoquinoline-3-carbonitrile?
The canonical SMILES for (4E)-4-(cyanomethylidene)-2-methyl-1-oxo-3H-isoquinoline-3-carbonitrile is CN1C(=O)c2ccccc2/C(=C\C#N)C1C#N.
What is the InChIKey of (4E)-4-(cyanomethylidene)-2-methyl-1-oxo-3H-isoquinoline-3-carbonitrile?
The InChIKey is QOUTYISOSHLHKA-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H9N3O/c1-16-12(8-15)10(6-7-14)9-4-2-3-5-11(9)13(16)17/h2-6,12H,1H3/b10-6+.
What are the key properties of (4E)-4-(cyanomethylidene)-2-methyl-1-oxo-3H-isoquinoline-3-carbonitrile?
(4E)-4-(cyanomethylidene)-2-methyl-1-oxo-3H-isoquinoline-3-carbonitrile has a molecular weight of 223.23 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(cyanomethylidene)-2-methyl-1-oxo-3H-isoquinoline-3-carbonitrile is sourced from PubChem (CID 12533627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).