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

C21H15N3O2 — CID 4677085

IUPAC2-[4-[(4-methylphenyl)diazenyl]phenyl]isoindole-1,3-dione
SMILESCc1ccc(/N=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C21H15N3O2/c1-14-6-8-15(9-7-14)22-23-16-10-12-17(13-11-16)24-20(25)18-4-2-3-5-19(18)21(24)26/h2-13H,1H3/b23-22+
InChIKeySRVYOCAKPXVEHK-GHVJWSGMSA-N
MW341.37 g/mol
LogP5.21
Rot. Bonds3

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

2-[4-[(4-methylphenyl)diazenyl]phenyl]isoindole-1,3-dione (PubChem CID 4677085) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-[4-[(4-methylphenyl)diazenyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(4-methylphenyl)diazenyl]phenyl]isoindole-1,3-dione
PubChem CID4677085
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name2-[4-[(4-methylphenyl)diazenyl]phenyl]isoindole-1,3-dione
SMILESCc1ccc(/N=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C21H15N3O2/c1-14-6-8-15(9-7-14)22-23-16-10-12-17(13-11-16)24-20(25)18-4-2-3-5-19(18)21(24)26/h2-13H,1H3/b23-22+
InChIKeySRVYOCAKPXVEHK-GHVJWSGMSA-N
XLogP5.21
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.37
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylphenyl)diazenyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(4-methylphenyl)diazenyl]phenyl]isoindole-1,3-dione (CID 4677085) is 2-[4-[(4-methylphenyl)diazenyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(4-methylphenyl)diazenyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(4-methylphenyl)diazenyl]phenyl]isoindole-1,3-dione is Cc1ccc(/N=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of 2-[4-[(4-methylphenyl)diazenyl]phenyl]isoindole-1,3-dione?
The InChIKey is SRVYOCAKPXVEHK-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H15N3O2/c1-14-6-8-15(9-7-14)22-23-16-10-12-17(13-11-16)24-20(25)18-4-2-3-5-19(18)21(24)26/h2-13H,1H3/b23-22+.
What are the key properties of 2-[4-[(4-methylphenyl)diazenyl]phenyl]isoindole-1,3-dione?
2-[4-[(4-methylphenyl)diazenyl]phenyl]isoindole-1,3-dione has a molecular weight of 341.37 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylphenyl)diazenyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 4677085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).