2-(3-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione

C20H15BrN2O3 — CID 4177750

IUPAC2-(3-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1cccc(Br)c1
InChIInChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
InChIKeyJZCUVYNOSDWORZ-UHFFFAOYSA-N
MW411.26 g/mol
LogP3.81
Rot. Bonds4

About 2-(3-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione

2-(3-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione (PubChem CID 4177750) has the molecular formula C20H15BrN2O3 and a molecular weight of 411.26 g/mol. Its IUPAC name is 2-(3-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
PubChem CID4177750
Molecular FormulaC20H15BrN2O3
Molecular Weight411.26 g/mol
Exact Mass410.03
IUPAC Name2-(3-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1cccc(Br)c1
InChIInChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
InChIKeyJZCUVYNOSDWORZ-UHFFFAOYSA-N
XLogP3.81
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(3-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione (CID 4177750) is 2-(3-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(3-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione?
The InChIKey is JZCUVYNOSDWORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2.
What are the key properties of 2-(3-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione?
2-(3-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione has a molecular weight of 411.26 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 4177750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).