2-(4-bromophenyl)-6-[2-hydroxyethyl(methyl)amino]benzo[de]isoquinoline-1,3-dione

C21H17BrN2O3 — CID 1105091

IUPAC2-(4-bromophenyl)-6-[2-hydroxyethyl(methyl)amino]benzo[de]isoquinoline-1,3-dione
SMILESCN(CCO)c1ccc2c3c(cccc13)C(=O)N(c1ccc(Br)cc1)C2=O
InChIInChI=1S/C21H17BrN2O3/c1-23(11-12-25)18-10-9-17-19-15(18)3-2-4-16(19)20(26)24(21(17)27)14-7-5-13(22)6-8-14/h2-10,25H,11-12H2,1H3
InChIKeyIGFNZSQZTLTVRH-UHFFFAOYSA-N
MW425.28 g/mol
LogP3.83
Rot. Bonds4

About 2-(4-bromophenyl)-6-[2-hydroxyethyl(methyl)amino]benzo[de]isoquinoline-1,3-dione

2-(4-bromophenyl)-6-[2-hydroxyethyl(methyl)amino]benzo[de]isoquinoline-1,3-dione (PubChem CID 1105091) has the molecular formula C21H17BrN2O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-[2-hydroxyethyl(methyl)amino]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-[2-hydroxyethyl(methyl)amino]benzo[de]isoquinoline-1,3-dione
PubChem CID1105091
Molecular FormulaC21H17BrN2O3
Molecular Weight425.28 g/mol
Exact Mass424.04
IUPAC Name2-(4-bromophenyl)-6-[2-hydroxyethyl(methyl)amino]benzo[de]isoquinoline-1,3-dione
SMILESCN(CCO)c1ccc2c3c(cccc13)C(=O)N(c1ccc(Br)cc1)C2=O
InChIInChI=1S/C21H17BrN2O3/c1-23(11-12-25)18-10-9-17-19-15(18)3-2-4-16(19)20(26)24(21(17)27)14-7-5-13(22)6-8-14/h2-10,25H,11-12H2,1H3
InChIKeyIGFNZSQZTLTVRH-UHFFFAOYSA-N
XLogP3.83
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 53.83
H-Bond Donors ≤ 51
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-(4-bromophenyl)-6-[2-hydroxyethyl(methyl)amino]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(4-bromophenyl)-6-[2-hydroxyethyl(methyl)amino]benzo[de]isoquinoline-1,3-dione (CID 1105091) is 2-(4-bromophenyl)-6-[2-hydroxyethyl(methyl)amino]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(4-bromophenyl)-6-[2-hydroxyethyl(methyl)amino]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(4-bromophenyl)-6-[2-hydroxyethyl(methyl)amino]benzo[de]isoquinoline-1,3-dione is CN(CCO)c1ccc2c3c(cccc13)C(=O)N(c1ccc(Br)cc1)C2=O.
What is the InChIKey of 2-(4-bromophenyl)-6-[2-hydroxyethyl(methyl)amino]benzo[de]isoquinoline-1,3-dione?
The InChIKey is IGFNZSQZTLTVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3/c1-23(11-12-25)18-10-9-17-19-15(18)3-2-4-16(19)20(26)24(21(17)27)14-7-5-13(22)6-8-14/h2-10,25H,11-12H2,1H3.
What are the key properties of 2-(4-bromophenyl)-6-[2-hydroxyethyl(methyl)amino]benzo[de]isoquinoline-1,3-dione?
2-(4-bromophenyl)-6-[2-hydroxyethyl(methyl)amino]benzo[de]isoquinoline-1,3-dione has a molecular weight of 425.28 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-[2-hydroxyethyl(methyl)amino]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 1105091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).