5,6-bis(4-hydroxyanilino)isoindole-1,3-dione

C20H15N3O4 — CID 10406267

IUPAC5,6-bis(4-hydroxyanilino)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Nc3ccc(O)cc3)c(Nc3ccc(O)cc3)cc21
InChIInChI=1S/C20H15N3O4/c24-13-5-1-11(2-6-13)21-17-9-15-16(20(27)23-19(15)26)10-18(17)22-12-3-7-14(25)8-4-12/h1-10,21-22,24-25H,(H,23,26,27)
InChIKeyTYLKNORJFZPIPX-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.47
Rot. Bonds4

About 5,6-bis(4-hydroxyanilino)isoindole-1,3-dione

5,6-bis(4-hydroxyanilino)isoindole-1,3-dione (PubChem CID 10406267) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 5,6-bis(4-hydroxyanilino)isoindole-1,3-dione.

Molecular Properties

Compound Name5,6-bis(4-hydroxyanilino)isoindole-1,3-dione
PubChem CID10406267
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Name5,6-bis(4-hydroxyanilino)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Nc3ccc(O)cc3)c(Nc3ccc(O)cc3)cc21
InChIInChI=1S/C20H15N3O4/c24-13-5-1-11(2-6-13)21-17-9-15-16(20(27)23-19(15)26)10-18(17)22-12-3-7-14(25)8-4-12/h1-10,21-22,24-25H,(H,23,26,27)
InChIKeyTYLKNORJFZPIPX-UHFFFAOYSA-N
XLogP3.47
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(4-hydroxyanilino)isoindole-1,3-dione?
The IUPAC name of 5,6-bis(4-hydroxyanilino)isoindole-1,3-dione (CID 10406267) is 5,6-bis(4-hydroxyanilino)isoindole-1,3-dione.
What is the SMILES notation for 5,6-bis(4-hydroxyanilino)isoindole-1,3-dione?
The canonical SMILES for 5,6-bis(4-hydroxyanilino)isoindole-1,3-dione is O=C1NC(=O)c2cc(Nc3ccc(O)cc3)c(Nc3ccc(O)cc3)cc21.
What is the InChIKey of 5,6-bis(4-hydroxyanilino)isoindole-1,3-dione?
The InChIKey is TYLKNORJFZPIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4/c24-13-5-1-11(2-6-13)21-17-9-15-16(20(27)23-19(15)26)10-18(17)22-12-3-7-14(25)8-4-12/h1-10,21-22,24-25H,(H,23,26,27).
What are the key properties of 5,6-bis(4-hydroxyanilino)isoindole-1,3-dione?
5,6-bis(4-hydroxyanilino)isoindole-1,3-dione has a molecular weight of 361.36 g/mol, XLogP of 3.47, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(4-hydroxyanilino)isoindole-1,3-dione is sourced from PubChem (CID 10406267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).