7-[2-(3-bromophenyl)ethylamino]quinoline-5,8-dione

C17H13BrN2O2 — CID 57329372

IUPAC7-[2-(3-bromophenyl)ethylamino]quinoline-5,8-dione
SMILESO=C1C=C(NCCc2cccc(Br)c2)C(=O)c2ncccc21
InChIInChI=1S/C17H13BrN2O2/c18-12-4-1-3-11(9-12)6-8-19-14-10-15(21)13-5-2-7-20-16(13)17(14)22/h1-5,7,9-10,19H,6,8H2
InChIKeyZKHZDMIVYDPODP-UHFFFAOYSA-N
MW357.21 g/mol
LogP2.94
Rot. Bonds4

About 7-[2-(3-bromophenyl)ethylamino]quinoline-5,8-dione

7-[2-(3-bromophenyl)ethylamino]quinoline-5,8-dione (PubChem CID 57329372) has the molecular formula C17H13BrN2O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is 7-[2-(3-bromophenyl)ethylamino]quinoline-5,8-dione.

Molecular Properties

Compound Name7-[2-(3-bromophenyl)ethylamino]quinoline-5,8-dione
PubChem CID57329372
Molecular FormulaC17H13BrN2O2
Molecular Weight357.21 g/mol
Exact Mass356.02
IUPAC Name7-[2-(3-bromophenyl)ethylamino]quinoline-5,8-dione
SMILESO=C1C=C(NCCc2cccc(Br)c2)C(=O)c2ncccc21
InChIInChI=1S/C17H13BrN2O2/c18-12-4-1-3-11(9-12)6-8-19-14-10-15(21)13-5-2-7-20-16(13)17(14)22/h1-5,7,9-10,19H,6,8H2
InChIKeyZKHZDMIVYDPODP-UHFFFAOYSA-N
XLogP2.94
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

6-(Phenylamino)-5,8-quinolinedione
CID 3976
Gangamicin
CID 99132
Caulibugulone B
CID 2596
7-Amino-2-(pyridin-2-yl)quinoline-5,8-dione
CID 21771691
7-((2-(3,5-Dibromo-4-hydroxyphenyl)ethyl)amino)-5,8-quinolinedione
CID 381594
6-Amino-7-bromo-5,8-quinolinedione
CID 266923
5,8-Quinolinedione, 6-((3-dibutylamino)propyl)amino-
CID 99151
2-(2-Amino-5-bromobenzoyl)pyridine
CID 73807
6,7-Dibromoquinoline-5,8-dione
CID 255964
N-(2-bromo-4-methylphenyl)pyridine-2-carboxamide
CID 2301666
7-Aminoquinoline-5,8-dione
CID 253688
7-Acetamidoquinoline-5,8-dione
CID 255471

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-bromophenyl)ethylamino]quinoline-5,8-dione?
The IUPAC name of 7-[2-(3-bromophenyl)ethylamino]quinoline-5,8-dione (CID 57329372) is 7-[2-(3-bromophenyl)ethylamino]quinoline-5,8-dione.
What is the SMILES notation for 7-[2-(3-bromophenyl)ethylamino]quinoline-5,8-dione?
The canonical SMILES for 7-[2-(3-bromophenyl)ethylamino]quinoline-5,8-dione is O=C1C=C(NCCc2cccc(Br)c2)C(=O)c2ncccc21.
What is the InChIKey of 7-[2-(3-bromophenyl)ethylamino]quinoline-5,8-dione?
The InChIKey is ZKHZDMIVYDPODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O2/c18-12-4-1-3-11(9-12)6-8-19-14-10-15(21)13-5-2-7-20-16(13)17(14)22/h1-5,7,9-10,19H,6,8H2.
What are the key properties of 7-[2-(3-bromophenyl)ethylamino]quinoline-5,8-dione?
7-[2-(3-bromophenyl)ethylamino]quinoline-5,8-dione has a molecular weight of 357.21 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-bromophenyl)ethylamino]quinoline-5,8-dione is sourced from PubChem (CID 57329372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).