2-[(2-methoxy-5-methylphenyl)methyl]isoindole-1,3-dione

C17H15NO3 — CID 2390034

IUPAC2-[(2-methoxy-5-methylphenyl)methyl]isoindole-1,3-dione
SMILESCOc1ccc(C)cc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H15NO3/c1-11-7-8-15(21-2)12(9-11)10-18-16(19)13-5-3-4-6-14(13)17(18)20/h3-9H,10H2,1-2H3
InChIKeyKGWKFSOTWINQOR-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.80
Rot. Bonds3

About 2-[(2-methoxy-5-methylphenyl)methyl]isoindole-1,3-dione

2-[(2-methoxy-5-methylphenyl)methyl]isoindole-1,3-dione (PubChem CID 2390034) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[(2-methoxy-5-methylphenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2-methoxy-5-methylphenyl)methyl]isoindole-1,3-dione
PubChem CID2390034
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-[(2-methoxy-5-methylphenyl)methyl]isoindole-1,3-dione
SMILESCOc1ccc(C)cc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H15NO3/c1-11-7-8-15(21-2)12(9-11)10-18-16(19)13-5-3-4-6-14(13)17(18)20/h3-9H,10H2,1-2H3
InChIKeyKGWKFSOTWINQOR-UHFFFAOYSA-N
XLogP2.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-methylphenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2-methoxy-5-methylphenyl)methyl]isoindole-1,3-dione (CID 2390034) is 2-[(2-methoxy-5-methylphenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2-methoxy-5-methylphenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2-methoxy-5-methylphenyl)methyl]isoindole-1,3-dione is COc1ccc(C)cc1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2-methoxy-5-methylphenyl)methyl]isoindole-1,3-dione?
The InChIKey is KGWKFSOTWINQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-11-7-8-15(21-2)12(9-11)10-18-16(19)13-5-3-4-6-14(13)17(18)20/h3-9H,10H2,1-2H3.
What are the key properties of 2-[(2-methoxy-5-methylphenyl)methyl]isoindole-1,3-dione?
2-[(2-methoxy-5-methylphenyl)methyl]isoindole-1,3-dione has a molecular weight of 281.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-5-methylphenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 2390034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).