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

C17H12N2O2 — CID 62105268

IUPAC3-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C17H12N2O2/c1-11-6-7-12(10-18)8-15(11)19-16(20)9-13-4-2-3-5-14(13)17(19)21/h2-8H,9H2,1H3
InChIKeyAXBPLOKKMQKPTE-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.60
Rot. Bonds1

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

3-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methylbenzonitrile (PubChem CID 62105268) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methylbenzonitrile
PubChem CID62105268
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name3-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C17H12N2O2/c1-11-6-7-12(10-18)8-15(11)19-16(20)9-13-4-2-3-5-14(13)17(19)21/h2-8H,9H2,1H3
InChIKeyAXBPLOKKMQKPTE-UHFFFAOYSA-N
XLogP2.60
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methylbenzonitrile 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 3-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methylbenzonitrile?
The IUPAC name of 3-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methylbenzonitrile (CID 62105268) is 3-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methylbenzonitrile.
What is the SMILES notation for 3-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methylbenzonitrile?
The canonical SMILES for 3-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methylbenzonitrile is Cc1ccc(C#N)cc1N1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methylbenzonitrile?
The InChIKey is AXBPLOKKMQKPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c1-11-6-7-12(10-18)8-15(11)19-16(20)9-13-4-2-3-5-14(13)17(19)21/h2-8H,9H2,1H3.
What are the key properties of 3-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methylbenzonitrile?
3-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methylbenzonitrile has a molecular weight of 276.30 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methylbenzonitrile is sourced from PubChem (CID 62105268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).