1-(3-bromophenyl)propane-1,2-dione;3-(3-bromophenyl)-1H-quinoxalin-2-one

C23H16Br2N2O3 — CID 162135553

IUPAC1-(3-bromophenyl)propane-1,2-dione;3-(3-bromophenyl)-1H-quinoxalin-2-one
SMILESCC(=O)C(=O)c1cccc(Br)c1.O=c1[nH]c2ccccc2nc1-c1cccc(Br)c1
InChIInChI=1S/C14H9BrN2O.C9H7BrO2/c15-10-5-3-4-9(8-10)13-14(18)17-12-7-2-1-6-11(12)16-13;1-6(11)9(12)7-3-2-4-8(10)5-7/h1-8H,(H,17,18);2-5H,1H3
InChIKeyZJFRROTWQWABAS-UHFFFAOYSA-N
MW528.20 g/mol
LogP5.57
Rot. Bonds3

About 1-(3-bromophenyl)propane-1,2-dione;3-(3-bromophenyl)-1H-quinoxalin-2-one

1-(3-bromophenyl)propane-1,2-dione;3-(3-bromophenyl)-1H-quinoxalin-2-one (PubChem CID 162135553) has the molecular formula C23H16Br2N2O3 and a molecular weight of 528.20 g/mol. Its IUPAC name is 1-(3-bromophenyl)propane-1,2-dione;3-(3-bromophenyl)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name1-(3-bromophenyl)propane-1,2-dione;3-(3-bromophenyl)-1H-quinoxalin-2-one
PubChem CID162135553
Molecular FormulaC23H16Br2N2O3
Molecular Weight528.20 g/mol
Exact Mass525.95
IUPAC Name1-(3-bromophenyl)propane-1,2-dione;3-(3-bromophenyl)-1H-quinoxalin-2-one
SMILESCC(=O)C(=O)c1cccc(Br)c1.O=c1[nH]c2ccccc2nc1-c1cccc(Br)c1
InChIInChI=1S/C14H9BrN2O.C9H7BrO2/c15-10-5-3-4-9(8-10)13-14(18)17-12-7-2-1-6-11(12)16-13;1-6(11)9(12)7-3-2-4-8(10)5-7/h1-8H,(H,17,18);2-5H,1H3
InChIKeyZJFRROTWQWABAS-UHFFFAOYSA-N
XLogP5.57
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.20
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromophenyl)-1H-quinoxalin-2-one
CID 11738152
N-[5-bromo-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide
CID 71779729
2-(3-bromophenyl)-1H-benzimidazole;ethane
CID 143816010
3-(3-nitrophenyl)-1H-quinoxalin-2-one
CID 129286598
N-[5-bromo-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]benzenesulfonamide
CID 75458763
N-[2-methyl-6-(3-oxo-4H-quinoxalin-2-yl)phenyl]benzamide
CID 27187078
N-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]benzenesulfonamide
CID 75454348
3-(3-phenyl-1H-pyrazol-5-yl)-1H-quinoxalin-2-one
CID 135585445
3-(1H-pyrazol-4-yl)-1H-quinoxalin-2-one
CID 14739100
N-(1H-benzimidazol-2-yl)-6-(3-bromophenyl)-2-methylpyridine-3-carboxamide
CID 27649715
6-bromo-2-phenyl-4H-pyrido[2,3-b]pyrazin-3-one
CID 177349463
propyl 2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate
CID 97036279

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)propane-1,2-dione;3-(3-bromophenyl)-1H-quinoxalin-2-one?
The IUPAC name of 1-(3-bromophenyl)propane-1,2-dione;3-(3-bromophenyl)-1H-quinoxalin-2-one (CID 162135553) is 1-(3-bromophenyl)propane-1,2-dione;3-(3-bromophenyl)-1H-quinoxalin-2-one.
What is the SMILES notation for 1-(3-bromophenyl)propane-1,2-dione;3-(3-bromophenyl)-1H-quinoxalin-2-one?
The canonical SMILES for 1-(3-bromophenyl)propane-1,2-dione;3-(3-bromophenyl)-1H-quinoxalin-2-one is CC(=O)C(=O)c1cccc(Br)c1.O=c1[nH]c2ccccc2nc1-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)propane-1,2-dione;3-(3-bromophenyl)-1H-quinoxalin-2-one?
The InChIKey is ZJFRROTWQWABAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O.C9H7BrO2/c15-10-5-3-4-9(8-10)13-14(18)17-12-7-2-1-6-11(12)16-13;1-6(11)9(12)7-3-2-4-8(10)5-7/h1-8H,(H,17,18);2-5H,1H3.
What are the key properties of 1-(3-bromophenyl)propane-1,2-dione;3-(3-bromophenyl)-1H-quinoxalin-2-one?
1-(3-bromophenyl)propane-1,2-dione;3-(3-bromophenyl)-1H-quinoxalin-2-one has a molecular weight of 528.20 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)propane-1,2-dione;3-(3-bromophenyl)-1H-quinoxalin-2-one is sourced from PubChem (CID 162135553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).