2-methylisoindole-4,7-dione

C9H7NO2 — CID 13355055

IUPAC2-methylisoindole-4,7-dione
SMILESCn1cc2c(c1)C(=O)C=CC2=O
InChIInChI=1S/C9H7NO2/c1-10-4-6-7(5-10)9(12)3-2-8(6)11/h2-5H,1H3
InChIKeyLLQVBRAPPFXECE-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.96
Rot. Bonds

About 2-methylisoindole-4,7-dione

2-methylisoindole-4,7-dione (PubChem CID 13355055) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-methylisoindole-4,7-dione.

Molecular Properties

Compound Name2-methylisoindole-4,7-dione
PubChem CID13355055
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name2-methylisoindole-4,7-dione
SMILESCn1cc2c(c1)C(=O)C=CC2=O
InChIInChI=1S/C9H7NO2/c1-10-4-6-7(5-10)9(12)3-2-8(6)11/h2-5H,1H3
InChIKeyLLQVBRAPPFXECE-UHFFFAOYSA-N
XLogP0.96
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 2-methylisoindole-4,7-dione 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-methylisoindole-4,7-dione?
The IUPAC name of 2-methylisoindole-4,7-dione (CID 13355055) is 2-methylisoindole-4,7-dione.
What is the SMILES notation for 2-methylisoindole-4,7-dione?
The canonical SMILES for 2-methylisoindole-4,7-dione is Cn1cc2c(c1)C(=O)C=CC2=O.
What is the InChIKey of 2-methylisoindole-4,7-dione?
The InChIKey is LLQVBRAPPFXECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-10-4-6-7(5-10)9(12)3-2-8(6)11/h2-5H,1H3.
What are the key properties of 2-methylisoindole-4,7-dione?
2-methylisoindole-4,7-dione has a molecular weight of 161.16 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylisoindole-4,7-dione is sourced from PubChem (CID 13355055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).