2,3-dihydroisoindol-1-one;perylene

C28H19NO — CID 157138971

IUPAC2,3-dihydroisoindol-1-one;perylene
SMILESO=C1NCc2ccccc21.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C20H12.C8H7NO/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;10-8-7-4-2-1-3-6(7)5-9-8/h1-12H;1-4H,5H2,(H,9,10)
InChIKeyAJYUDXHOPIULAQ-UHFFFAOYSA-N
MW385.47 g/mol
LogP6.67
Rot. Bonds

About 2,3-dihydroisoindol-1-one;perylene

2,3-dihydroisoindol-1-one;perylene (PubChem CID 157138971) has the molecular formula C28H19NO and a molecular weight of 385.47 g/mol. Its IUPAC name is 2,3-dihydroisoindol-1-one;perylene.

Molecular Properties

Compound Name2,3-dihydroisoindol-1-one;perylene
PubChem CID157138971
Molecular FormulaC28H19NO
Molecular Weight385.47 g/mol
Exact Mass385.15
IUPAC Name2,3-dihydroisoindol-1-one;perylene
SMILESO=C1NCc2ccccc21.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C20H12.C8H7NO/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;10-8-7-4-2-1-3-6(7)5-9-8/h1-12H;1-4H,5H2,(H,9,10)
InChIKeyAJYUDXHOPIULAQ-UHFFFAOYSA-N
XLogP6.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroisoindol-1-one;perylene?
The IUPAC name of 2,3-dihydroisoindol-1-one;perylene (CID 157138971) is 2,3-dihydroisoindol-1-one;perylene.
What is the SMILES notation for 2,3-dihydroisoindol-1-one;perylene?
The canonical SMILES for 2,3-dihydroisoindol-1-one;perylene is O=C1NCc2ccccc21.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.
What is the InChIKey of 2,3-dihydroisoindol-1-one;perylene?
The InChIKey is AJYUDXHOPIULAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12.C8H7NO/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;10-8-7-4-2-1-3-6(7)5-9-8/h1-12H;1-4H,5H2,(H,9,10).
What are the key properties of 2,3-dihydroisoindol-1-one;perylene?
2,3-dihydroisoindol-1-one;perylene has a molecular weight of 385.47 g/mol, XLogP of 6.67, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroisoindol-1-one;perylene is sourced from PubChem (CID 157138971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).