2-methyl-1-[(E)-2-phenylethenyl]isoindole-4,7-dione

C17H13NO2 — CID 15686572

IUPAC2-methyl-1-[(E)-2-phenylethenyl]isoindole-4,7-dione
SMILESCn1cc2c(c1/C=C/c1ccccc1)C(=O)C=CC2=O
InChIInChI=1S/C17H13NO2/c1-18-11-13-15(19)9-10-16(20)17(13)14(18)8-7-12-5-3-2-4-6-12/h2-11H,1H3/b8-7+
InChIKeyCYYICIGGEHVROZ-BQYQJAHWSA-N
MW263.30 g/mol
LogP3.13
Rot. Bonds2

About 2-methyl-1-[(E)-2-phenylethenyl]isoindole-4,7-dione

2-methyl-1-[(E)-2-phenylethenyl]isoindole-4,7-dione (PubChem CID 15686572) has the molecular formula C17H13NO2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-methyl-1-[(E)-2-phenylethenyl]isoindole-4,7-dione.

Molecular Properties

Compound Name2-methyl-1-[(E)-2-phenylethenyl]isoindole-4,7-dione
PubChem CID15686572
Molecular FormulaC17H13NO2
Molecular Weight263.30 g/mol
Exact Mass263.09
IUPAC Name2-methyl-1-[(E)-2-phenylethenyl]isoindole-4,7-dione
SMILESCn1cc2c(c1/C=C/c1ccccc1)C(=O)C=CC2=O
InChIInChI=1S/C17H13NO2/c1-18-11-13-15(19)9-10-16(20)17(13)14(18)8-7-12-5-3-2-4-6-12/h2-11H,1H3/b8-7+
InChIKeyCYYICIGGEHVROZ-BQYQJAHWSA-N
XLogP3.13
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(E)-2-phenylethenyl]isoindole-4,7-dione?
The IUPAC name of 2-methyl-1-[(E)-2-phenylethenyl]isoindole-4,7-dione (CID 15686572) is 2-methyl-1-[(E)-2-phenylethenyl]isoindole-4,7-dione.
What is the SMILES notation for 2-methyl-1-[(E)-2-phenylethenyl]isoindole-4,7-dione?
The canonical SMILES for 2-methyl-1-[(E)-2-phenylethenyl]isoindole-4,7-dione is Cn1cc2c(c1/C=C/c1ccccc1)C(=O)C=CC2=O.
What is the InChIKey of 2-methyl-1-[(E)-2-phenylethenyl]isoindole-4,7-dione?
The InChIKey is CYYICIGGEHVROZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H13NO2/c1-18-11-13-15(19)9-10-16(20)17(13)14(18)8-7-12-5-3-2-4-6-12/h2-11H,1H3/b8-7+.
What are the key properties of 2-methyl-1-[(E)-2-phenylethenyl]isoindole-4,7-dione?
2-methyl-1-[(E)-2-phenylethenyl]isoindole-4,7-dione has a molecular weight of 263.30 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(E)-2-phenylethenyl]isoindole-4,7-dione is sourced from PubChem (CID 15686572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).