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

C16H13NO3 — CID 519849

IUPAC2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C16H13NO3/c1-20-12-8-6-11(7-9-12)10-17-15(18)13-4-2-3-5-14(13)16(17)19/h2-9H,10H2,1H3
InChIKeyKBSAUETWMISGCC-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.49
Rot. Bonds3

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

2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione (PubChem CID 519849) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
PubChem CID519849
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C16H13NO3/c1-20-12-8-6-11(7-9-12)10-17-15(18)13-4-2-3-5-14(13)16(17)19/h2-9H,10H2,1H3
InChIKeyKBSAUETWMISGCC-UHFFFAOYSA-N
XLogP2.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.49
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-[(4-methoxyphenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione (CID 519849) is 2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione is COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione?
The InChIKey is KBSAUETWMISGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-20-12-8-6-11(7-9-12)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-methoxyphenyl)methyl]isoindole-1,3-dione?
2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione has a molecular weight of 267.28 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 519849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).