ethyl 7-bromo-6-nitro-3-oxo-4H-quinoxaline-2-carboxylate

C11H8BrN3O5 — CID 18369157

IUPACethyl 7-bromo-6-nitro-3-oxo-4H-quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(Br)c([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C11H8BrN3O5/c1-2-20-11(17)9-10(16)14-7-4-8(15(18)19)5(12)3-6(7)13-9/h3-4H,2H2,1H3,(H,14,16)
InChIKeyXMLFMNNGMUBUEX-UHFFFAOYSA-N
MW342.11 g/mol
LogP1.77
Rot. Bonds3

About ethyl 7-bromo-6-nitro-3-oxo-4H-quinoxaline-2-carboxylate

ethyl 7-bromo-6-nitro-3-oxo-4H-quinoxaline-2-carboxylate (PubChem CID 18369157) has the molecular formula C11H8BrN3O5 and a molecular weight of 342.11 g/mol. Its IUPAC name is ethyl 7-bromo-6-nitro-3-oxo-4H-quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-6-nitro-3-oxo-4H-quinoxaline-2-carboxylate
PubChem CID18369157
Molecular FormulaC11H8BrN3O5
Molecular Weight342.11 g/mol
Exact Mass340.96
IUPAC Nameethyl 7-bromo-6-nitro-3-oxo-4H-quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(Br)c([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C11H8BrN3O5/c1-2-20-11(17)9-10(16)14-7-4-8(15(18)19)5(12)3-6(7)13-9/h3-4H,2H2,1H3,(H,14,16)
InChIKeyXMLFMNNGMUBUEX-UHFFFAOYSA-N
XLogP1.77
TPSA115.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.11
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 7-bromo-6-nitro-3-oxo-4H-quinoxaline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 7-bromo-3-oxo-4H-quinoxaline-2-carboxylate
CID 18369213
ethyl 7-methyl-3-oxo-4H-quinoxaline-2-carboxylate
CID 18008890
ethyl 6-methyl-3-oxo-4H-quinoxaline-2-carboxylate;ethyl 7-methyl-3-oxo-4H-quinoxaline-2-carboxylate
CID 123754273
ethyl 7-methoxy-8-nitro-3-oxo-4H-quinoxaline-2-carboxylate
CID 23463841
ethyl 5-bromo-2-methyl-4-nitrobenzoate
CID 134633548
ethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
CID 10062508
diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate
CID 18937855
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545
ethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate
CID 134675368
7-bromo-6-methyl-3-oxo-4H-quinoxaline-2-carboxylic acid
CID 59874547
ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101673
ethyl 5-bromo-4-nitro-1H-indazole-3-carboxylate
CID 76846261

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-6-nitro-3-oxo-4H-quinoxaline-2-carboxylate?
The IUPAC name of ethyl 7-bromo-6-nitro-3-oxo-4H-quinoxaline-2-carboxylate (CID 18369157) is ethyl 7-bromo-6-nitro-3-oxo-4H-quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 7-bromo-6-nitro-3-oxo-4H-quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 7-bromo-6-nitro-3-oxo-4H-quinoxaline-2-carboxylate is CCOC(=O)c1nc2cc(Br)c([N+](=O)[O-])cc2[nH]c1=O.
What is the InChIKey of ethyl 7-bromo-6-nitro-3-oxo-4H-quinoxaline-2-carboxylate?
The InChIKey is XMLFMNNGMUBUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O5/c1-2-20-11(17)9-10(16)14-7-4-8(15(18)19)5(12)3-6(7)13-9/h3-4H,2H2,1H3,(H,14,16).
What are the key properties of ethyl 7-bromo-6-nitro-3-oxo-4H-quinoxaline-2-carboxylate?
ethyl 7-bromo-6-nitro-3-oxo-4H-quinoxaline-2-carboxylate has a molecular weight of 342.11 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-6-nitro-3-oxo-4H-quinoxaline-2-carboxylate is sourced from PubChem (CID 18369157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).