4-[(4-bromo-2-hydroxyphenyl)methylamino]isoindole-1,3-dione

C15H11BrN2O3 — CID 146627762

IUPAC4-[(4-bromo-2-hydroxyphenyl)methylamino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(NCc3ccc(Br)cc3O)cccc21
InChIInChI=1S/C15H11BrN2O3/c16-9-5-4-8(12(19)6-9)7-17-11-3-1-2-10-13(11)15(21)18-14(10)20/h1-6,17,19H,7H2,(H,18,20,21)
InChIKeyVTLZXWQEPHEJGG-UHFFFAOYSA-N
MW347.17 g/mol
LogP2.65
Rot. Bonds3

About 4-[(4-bromo-2-hydroxyphenyl)methylamino]isoindole-1,3-dione

4-[(4-bromo-2-hydroxyphenyl)methylamino]isoindole-1,3-dione (PubChem CID 146627762) has the molecular formula C15H11BrN2O3 and a molecular weight of 347.17 g/mol. Its IUPAC name is 4-[(4-bromo-2-hydroxyphenyl)methylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[(4-bromo-2-hydroxyphenyl)methylamino]isoindole-1,3-dione
PubChem CID146627762
Molecular FormulaC15H11BrN2O3
Molecular Weight347.17 g/mol
Exact Mass346.00
IUPAC Name4-[(4-bromo-2-hydroxyphenyl)methylamino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(NCc3ccc(Br)cc3O)cccc21
InChIInChI=1S/C15H11BrN2O3/c16-9-5-4-8(12(19)6-9)7-17-11-3-1-2-10-13(11)15(21)18-14(10)20/h1-6,17,19H,7H2,(H,18,20,21)
InChIKeyVTLZXWQEPHEJGG-UHFFFAOYSA-N
XLogP2.65
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-hydroxyphenyl)methylamino]isoindole-1,3-dione?
The IUPAC name of 4-[(4-bromo-2-hydroxyphenyl)methylamino]isoindole-1,3-dione (CID 146627762) is 4-[(4-bromo-2-hydroxyphenyl)methylamino]isoindole-1,3-dione.
What is the SMILES notation for 4-[(4-bromo-2-hydroxyphenyl)methylamino]isoindole-1,3-dione?
The canonical SMILES for 4-[(4-bromo-2-hydroxyphenyl)methylamino]isoindole-1,3-dione is O=C1NC(=O)c2c(NCc3ccc(Br)cc3O)cccc21.
What is the InChIKey of 4-[(4-bromo-2-hydroxyphenyl)methylamino]isoindole-1,3-dione?
The InChIKey is VTLZXWQEPHEJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3/c16-9-5-4-8(12(19)6-9)7-17-11-3-1-2-10-13(11)15(21)18-14(10)20/h1-6,17,19H,7H2,(H,18,20,21).
What are the key properties of 4-[(4-bromo-2-hydroxyphenyl)methylamino]isoindole-1,3-dione?
4-[(4-bromo-2-hydroxyphenyl)methylamino]isoindole-1,3-dione has a molecular weight of 347.17 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-hydroxyphenyl)methylamino]isoindole-1,3-dione is sourced from PubChem (CID 146627762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).