5-methylisoindole-1,3-dione

C9H7NO2 — CID 5148269

IUPAC5-methylisoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C9H7NO2/c1-5-2-3-6-7(4-5)9(12)10-8(6)11/h2-4H,1H3,(H,10,11,12)
InChIKeyUKRUJPIJOJHCOB-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.88
Rot. Bonds

About 5-methylisoindole-1,3-dione

5-methylisoindole-1,3-dione (PubChem CID 5148269) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 5-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-methylisoindole-1,3-dione
PubChem CID5148269
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name5-methylisoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C9H7NO2/c1-5-2-3-6-7(4-5)9(12)10-8(6)11/h2-4H,1H3,(H,10,11,12)
InChIKeyUKRUJPIJOJHCOB-UHFFFAOYSA-N
XLogP0.88
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Folpet
CID 8607
Phthalimide
CID 6809
N-Methylphthalimide
CID 11074
N-Hydroxyphthalimide
CID 10665
Phthalimidine
CID 10199
Isopropylphthalimide
CID 67535
N-(hydroxymethyl)phthalimide
CID 8354
N-Butylphthalimide
CID 73812
Chloromethylphthalimide
CID 87154
N-Ethylphthalimide
CID 21120
N-Carbethoxyphthalimide
CID 31187
N-(2-Methylallyl)-phthalimide
CID 231838

Frequently Asked Questions

What is the IUPAC name of 5-methylisoindole-1,3-dione?
The IUPAC name of 5-methylisoindole-1,3-dione (CID 5148269) is 5-methylisoindole-1,3-dione.
What is the SMILES notation for 5-methylisoindole-1,3-dione?
The canonical SMILES for 5-methylisoindole-1,3-dione is Cc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of 5-methylisoindole-1,3-dione?
The InChIKey is UKRUJPIJOJHCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-5-2-3-6-7(4-5)9(12)10-8(6)11/h2-4H,1H3,(H,10,11,12).
What are the key properties of 5-methylisoindole-1,3-dione?
5-methylisoindole-1,3-dione has a molecular weight of 161.16 g/mol, XLogP of 0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylisoindole-1,3-dione is sourced from PubChem (CID 5148269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).