4-amino-2-(4-bromo-3-methylphenyl)isoindole-1,3-dione

C15H11BrN2O2 — CID 23825763

IUPAC4-amino-2-(4-bromo-3-methylphenyl)isoindole-1,3-dione
SMILESCc1cc(N2C(=O)c3cccc(N)c3C2=O)ccc1Br
InChIInChI=1S/C15H11BrN2O2/c1-8-7-9(5-6-11(8)16)18-14(19)10-3-2-4-12(17)13(10)15(18)20/h2-7H,17H2,1H3
InChIKeyACJLKYRXZXOXFD-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.14
Rot. Bonds1

About 4-amino-2-(4-bromo-3-methylphenyl)isoindole-1,3-dione

4-amino-2-(4-bromo-3-methylphenyl)isoindole-1,3-dione (PubChem CID 23825763) has the molecular formula C15H11BrN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 4-amino-2-(4-bromo-3-methylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-(4-bromo-3-methylphenyl)isoindole-1,3-dione
PubChem CID23825763
Molecular FormulaC15H11BrN2O2
Molecular Weight331.17 g/mol
Exact Mass330.00
IUPAC Name4-amino-2-(4-bromo-3-methylphenyl)isoindole-1,3-dione
SMILESCc1cc(N2C(=O)c3cccc(N)c3C2=O)ccc1Br
InChIInChI=1S/C15H11BrN2O2/c1-8-7-9(5-6-11(8)16)18-14(19)10-3-2-4-12(17)13(10)15(18)20/h2-7H,17H2,1H3
InChIKeyACJLKYRXZXOXFD-UHFFFAOYSA-N
XLogP3.14
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-bromo-3-methylphenyl)isoindole-1,3-dione?
The IUPAC name of 4-amino-2-(4-bromo-3-methylphenyl)isoindole-1,3-dione (CID 23825763) is 4-amino-2-(4-bromo-3-methylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-(4-bromo-3-methylphenyl)isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-(4-bromo-3-methylphenyl)isoindole-1,3-dione is Cc1cc(N2C(=O)c3cccc(N)c3C2=O)ccc1Br.
What is the InChIKey of 4-amino-2-(4-bromo-3-methylphenyl)isoindole-1,3-dione?
The InChIKey is ACJLKYRXZXOXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2/c1-8-7-9(5-6-11(8)16)18-14(19)10-3-2-4-12(17)13(10)15(18)20/h2-7H,17H2,1H3.
What are the key properties of 4-amino-2-(4-bromo-3-methylphenyl)isoindole-1,3-dione?
4-amino-2-(4-bromo-3-methylphenyl)isoindole-1,3-dione has a molecular weight of 331.17 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-bromo-3-methylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 23825763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).