2-[(4-methylphenyl)methyl]isoindole-1,3-dione

C16H13NO2 — CID 4810951

IUPAC2-[(4-methylphenyl)methyl]isoindole-1,3-dione
SMILESCc1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C16H13NO2/c1-11-6-8-12(9-7-11)10-17-15(18)13-4-2-3-5-14(13)16(17)19/h2-9H,10H2,1H3
InChIKeyKGYUBBFNBRAXAV-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.79
Rot. Bonds2

About 2-[(4-methylphenyl)methyl]isoindole-1,3-dione

2-[(4-methylphenyl)methyl]isoindole-1,3-dione (PubChem CID 4810951) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]isoindole-1,3-dione
PubChem CID4810951
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name2-[(4-methylphenyl)methyl]isoindole-1,3-dione
SMILESCc1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C16H13NO2/c1-11-6-8-12(9-7-11)10-17-15(18)13-4-2-3-5-14(13)16(17)19/h2-9H,10H2,1H3
InChIKeyKGYUBBFNBRAXAV-UHFFFAOYSA-N
XLogP2.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(4-methylphenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(4-methylphenyl)methyl]isoindole-1,3-dione (CID 4810951) is 2-[(4-methylphenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4-methylphenyl)methyl]isoindole-1,3-dione is Cc1ccc(CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]isoindole-1,3-dione?
The InChIKey is KGYUBBFNBRAXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-11-6-8-12(9-7-11)10-17-15(18)13-4-2-3-5-14(13)16(17)19/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]isoindole-1,3-dione?
2-[(4-methylphenyl)methyl]isoindole-1,3-dione has a molecular weight of 251.29 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 4810951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).