3-(2-amino-5-bromophenyl)-6,7-dimethyl-1H-quinoxalin-2-one

C16H14BrN3O — CID 131860498

IUPAC3-(2-amino-5-bromophenyl)-6,7-dimethyl-1H-quinoxalin-2-one
SMILESCc1cc2nc(-c3cc(Br)ccc3N)c(=O)[nH]c2cc1C
InChIInChI=1S/C16H14BrN3O/c1-8-5-13-14(6-9(8)2)20-16(21)15(19-13)11-7-10(17)3-4-12(11)18/h3-7H,18H2,1-2H3,(H,20,21)
InChIKeyGYJNAPXRGXXIOP-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.55
Rot. Bonds1

About 3-(2-amino-5-bromophenyl)-6,7-dimethyl-1H-quinoxalin-2-one

3-(2-amino-5-bromophenyl)-6,7-dimethyl-1H-quinoxalin-2-one (PubChem CID 131860498) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-(2-amino-5-bromophenyl)-6,7-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-(2-amino-5-bromophenyl)-6,7-dimethyl-1H-quinoxalin-2-one
PubChem CID131860498
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name3-(2-amino-5-bromophenyl)-6,7-dimethyl-1H-quinoxalin-2-one
SMILESCc1cc2nc(-c3cc(Br)ccc3N)c(=O)[nH]c2cc1C
InChIInChI=1S/C16H14BrN3O/c1-8-5-13-14(6-9(8)2)20-16(21)15(19-13)11-7-10(17)3-4-12(11)18/h3-7H,18H2,1-2H3,(H,20,21)
InChIKeyGYJNAPXRGXXIOP-UHFFFAOYSA-N
XLogP3.55
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2-fluorophenyl)-5,6-dimethyl-1H-benzimidazole
CID 55185573
2-(4-bromo-2-methylphenyl)-5,6-dimethyl-1H-benzimidazole
CID 63399315
2,4-dibromo-6-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline
CID 63495096
6-bromo-3-methyl-1H-quinoxalin-2-one
CID 11630070
6,7-dichloro-3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-quinoxalin-2-one
CID 162410075
3-[(2-bromophenyl)methyl]-6,7-dimethyl-1H-quinoxalin-2-one
CID 5053613
2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methoxyaniline
CID 115411342
4-bromo-2-(4,6-dimethyl-1H-benzimidazol-2-yl)aniline
CID 82947294
2-(2-amino-5-bromophenyl)-4-ethylbenzo[g]quinoxalin-3-one
CID 56689917
6-bromo-3,7-dimethyl-1H-quinoxalin-2-one
CID 59874508
methyl 4-(4-bromoanilino)-2-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methyl]-3,4-dioxobutanoate
CID 4085383
3-(hydroxyamino)-6,7-dimethyl-1H-quinoxalin-2-one
CID 18526145

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-bromophenyl)-6,7-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 3-(2-amino-5-bromophenyl)-6,7-dimethyl-1H-quinoxalin-2-one (CID 131860498) is 3-(2-amino-5-bromophenyl)-6,7-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 3-(2-amino-5-bromophenyl)-6,7-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 3-(2-amino-5-bromophenyl)-6,7-dimethyl-1H-quinoxalin-2-one is Cc1cc2nc(-c3cc(Br)ccc3N)c(=O)[nH]c2cc1C.
What is the InChIKey of 3-(2-amino-5-bromophenyl)-6,7-dimethyl-1H-quinoxalin-2-one?
The InChIKey is GYJNAPXRGXXIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-8-5-13-14(6-9(8)2)20-16(21)15(19-13)11-7-10(17)3-4-12(11)18/h3-7H,18H2,1-2H3,(H,20,21).
What are the key properties of 3-(2-amino-5-bromophenyl)-6,7-dimethyl-1H-quinoxalin-2-one?
3-(2-amino-5-bromophenyl)-6,7-dimethyl-1H-quinoxalin-2-one has a molecular weight of 344.21 g/mol, XLogP of 3.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-bromophenyl)-6,7-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 131860498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).