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

C16H13BrN2O2 — CID 81289908

IUPAC5-amino-2-(4-bromo-2-ethylphenyl)isoindole-1,3-dione
SMILESCCc1cc(Br)ccc1N1C(=O)c2ccc(N)cc2C1=O
InChIInChI=1S/C16H13BrN2O2/c1-2-9-7-10(17)3-6-14(9)19-15(20)12-5-4-11(18)8-13(12)16(19)21/h3-8H,2,18H2,1H3
InChIKeyYWJHGZLYGAEIJB-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.39
Rot. Bonds2

About 5-amino-2-(4-bromo-2-ethylphenyl)isoindole-1,3-dione

5-amino-2-(4-bromo-2-ethylphenyl)isoindole-1,3-dione (PubChem CID 81289908) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 5-amino-2-(4-bromo-2-ethylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-(4-bromo-2-ethylphenyl)isoindole-1,3-dione
PubChem CID81289908
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name5-amino-2-(4-bromo-2-ethylphenyl)isoindole-1,3-dione
SMILESCCc1cc(Br)ccc1N1C(=O)c2ccc(N)cc2C1=O
InChIInChI=1S/C16H13BrN2O2/c1-2-9-7-10(17)3-6-14(9)19-15(20)12-5-4-11(18)8-13(12)16(19)21/h3-8H,2,18H2,1H3
InChIKeyYWJHGZLYGAEIJB-UHFFFAOYSA-N
XLogP3.39
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.39
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 5-amino-2-(4-bromo-2-ethylphenyl)isoindole-1,3-dione?
The IUPAC name of 5-amino-2-(4-bromo-2-ethylphenyl)isoindole-1,3-dione (CID 81289908) is 5-amino-2-(4-bromo-2-ethylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-(4-bromo-2-ethylphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-(4-bromo-2-ethylphenyl)isoindole-1,3-dione is CCc1cc(Br)ccc1N1C(=O)c2ccc(N)cc2C1=O.
What is the InChIKey of 5-amino-2-(4-bromo-2-ethylphenyl)isoindole-1,3-dione?
The InChIKey is YWJHGZLYGAEIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-2-9-7-10(17)3-6-14(9)19-15(20)12-5-4-11(18)8-13(12)16(19)21/h3-8H,2,18H2,1H3.
What are the key properties of 5-amino-2-(4-bromo-2-ethylphenyl)isoindole-1,3-dione?
5-amino-2-(4-bromo-2-ethylphenyl)isoindole-1,3-dione has a molecular weight of 345.20 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-bromo-2-ethylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 81289908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).