[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-amino-5-bromobenzoate

C17H14BrN3O4 — CID 7149179

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-amino-5-bromobenzoate
SMILESNc1ccc(Br)cc1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C17H14BrN3O4/c18-10-5-6-12(19)11(7-10)17(24)25-9-16(23)21-8-15(22)20-13-3-1-2-4-14(13)21/h1-7H,8-9,19H2,(H,20,22)
InChIKeyZENWVNCHBACIRW-UHFFFAOYSA-N
MW404.22 g/mol
LogP2.17
Rot. Bonds3

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-amino-5-bromobenzoate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-amino-5-bromobenzoate (PubChem CID 7149179) has the molecular formula C17H14BrN3O4 and a molecular weight of 404.22 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-amino-5-bromobenzoate
PubChem CID7149179
Molecular FormulaC17H14BrN3O4
Molecular Weight404.22 g/mol
Exact Mass403.02
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-amino-5-bromobenzoate
SMILESNc1ccc(Br)cc1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C17H14BrN3O4/c18-10-5-6-12(19)11(7-10)17(24)25-9-16(23)21-8-15(22)20-13-3-1-2-4-14(13)21/h1-7H,8-9,19H2,(H,20,22)
InChIKeyZENWVNCHBACIRW-UHFFFAOYSA-N
XLogP2.17
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-fluorobenzoate
CID 2431024
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,4-difluorobenzoate
CID 2645908
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,5-dimethoxybenzoate
CID 7561082
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-methylbenzoate
CID 2506258
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672623
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-methylpyrazine-2-carboxylate
CID 2645878
4-(4-bromo-2-chlorobenzoyl)-1,3-dihydroquinoxalin-2-one
CID 61059136
4-(4-bromo-2-sulfanylbenzoyl)-1,3-dihydroquinoxalin-2-one
CID 107021932
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2634946
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191513
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-(diethylamino)benzoate
CID 2514854
trans-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776857

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-amino-5-bromobenzoate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-amino-5-bromobenzoate (CID 7149179) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-amino-5-bromobenzoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-amino-5-bromobenzoate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-amino-5-bromobenzoate is Nc1ccc(Br)cc1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-amino-5-bromobenzoate?
The InChIKey is ZENWVNCHBACIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O4/c18-10-5-6-12(19)11(7-10)17(24)25-9-16(23)21-8-15(22)20-13-3-1-2-4-14(13)21/h1-7H,8-9,19H2,(H,20,22).
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-amino-5-bromobenzoate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-amino-5-bromobenzoate has a molecular weight of 404.22 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-amino-5-bromobenzoate is sourced from PubChem (CID 7149179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).