2-(1,3-dioxo-4H-isoquinolin-2-yl)benzonitrile

C16H10N2O2 — CID 43089357

IUPAC2-(1,3-dioxo-4H-isoquinolin-2-yl)benzonitrile
SMILESN#Cc1ccccc1N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C16H10N2O2/c17-10-12-6-2-4-8-14(12)18-15(19)9-11-5-1-3-7-13(11)16(18)20/h1-8H,9H2
InChIKeyHIPVFXVDOCNVFY-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.29
Rot. Bonds1

About 2-(1,3-dioxo-4H-isoquinolin-2-yl)benzonitrile

2-(1,3-dioxo-4H-isoquinolin-2-yl)benzonitrile (PubChem CID 43089357) has the molecular formula C16H10N2O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-(1,3-dioxo-4H-isoquinolin-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(1,3-dioxo-4H-isoquinolin-2-yl)benzonitrile
PubChem CID43089357
Molecular FormulaC16H10N2O2
Molecular Weight262.27 g/mol
Exact Mass262.07
IUPAC Name2-(1,3-dioxo-4H-isoquinolin-2-yl)benzonitrile
SMILESN#Cc1ccccc1N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C16H10N2O2/c17-10-12-6-2-4-8-14(12)18-15(19)9-11-5-1-3-7-13(11)16(18)20/h1-8H,9H2
InChIKeyHIPVFXVDOCNVFY-UHFFFAOYSA-N
XLogP2.29
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1,3-dioxo-4H-isoquinolin-2-yl)benzonitrile 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 2-(1,3-dioxo-4H-isoquinolin-2-yl)benzonitrile?
The IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-2-yl)benzonitrile (CID 43089357) is 2-(1,3-dioxo-4H-isoquinolin-2-yl)benzonitrile.
What is the SMILES notation for 2-(1,3-dioxo-4H-isoquinolin-2-yl)benzonitrile?
The canonical SMILES for 2-(1,3-dioxo-4H-isoquinolin-2-yl)benzonitrile is N#Cc1ccccc1N1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxo-4H-isoquinolin-2-yl)benzonitrile?
The InChIKey is HIPVFXVDOCNVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2/c17-10-12-6-2-4-8-14(12)18-15(19)9-11-5-1-3-7-13(11)16(18)20/h1-8H,9H2.
What are the key properties of 2-(1,3-dioxo-4H-isoquinolin-2-yl)benzonitrile?
2-(1,3-dioxo-4H-isoquinolin-2-yl)benzonitrile has a molecular weight of 262.27 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-4H-isoquinolin-2-yl)benzonitrile is sourced from PubChem (CID 43089357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).