[2-(4-bromo-3-methylanilino)-2-oxoethyl] quinoxaline-2-carboxylate

C18H14BrN3O3 — CID 30031003

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] quinoxaline-2-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2cnc3ccccc3n2)ccc1Br
InChIInChI=1S/C18H14BrN3O3/c1-11-8-12(6-7-13(11)19)21-17(23)10-25-18(24)16-9-20-14-4-2-3-5-15(14)22-16/h2-9H,10H2,1H3,(H,21,23)
InChIKeyOEHBRGDKBKBRFV-UHFFFAOYSA-N
MW400.23 g/mol
LogP3.50
Rot. Bonds4

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] quinoxaline-2-carboxylate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] quinoxaline-2-carboxylate (PubChem CID 30031003) has the molecular formula C18H14BrN3O3 and a molecular weight of 400.23 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] quinoxaline-2-carboxylate
PubChem CID30031003
Molecular FormulaC18H14BrN3O3
Molecular Weight400.23 g/mol
Exact Mass399.02
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] quinoxaline-2-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2cnc3ccccc3n2)ccc1Br
InChIInChI=1S/C18H14BrN3O3/c1-11-8-12(6-7-13(11)19)21-17(23)10-25-18(24)16-9-20-14-4-2-3-5-15(14)22-16/h2-9H,10H2,1H3,(H,21,23)
InChIKeyOEHBRGDKBKBRFV-UHFFFAOYSA-N
XLogP3.50
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-bromo-3-methylanilino)-2-oxoethyl] pyrazine-2-carboxylate
CID 2433474
[2-(3-methylsulfanylanilino)-2-oxoethyl] quinoxaline-2-carboxylate
CID 30031478
[2-(4-bromo-3-methylanilino)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7247028
[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] quinoxaline-2-carboxylate
CID 23859831
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] quinoxaline-2-carboxylate
CID 30030798
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2512939
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1H-indazole-6-carboxylate
CID 33056529
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 2623672
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] quinoxaline-2-carboxylate
CID 23773548
N-(4-bromo-3-methylphenyl)-2-quinazolin-4-yloxyacetamide
CID 2706655
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-anilinobenzoate
CID 3287934
[2-(2,4-dimethoxyanilino)-2-oxoethyl] quinoxaline-2-carboxylate
CID 17417789

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] quinoxaline-2-carboxylate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] quinoxaline-2-carboxylate (CID 30031003) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] quinoxaline-2-carboxylate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] quinoxaline-2-carboxylate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] quinoxaline-2-carboxylate is Cc1cc(NC(=O)COC(=O)c2cnc3ccccc3n2)ccc1Br.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] quinoxaline-2-carboxylate?
The InChIKey is OEHBRGDKBKBRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O3/c1-11-8-12(6-7-13(11)19)21-17(23)10-25-18(24)16-9-20-14-4-2-3-5-15(14)22-16/h2-9H,10H2,1H3,(H,21,23).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] quinoxaline-2-carboxylate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] quinoxaline-2-carboxylate has a molecular weight of 400.23 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] quinoxaline-2-carboxylate is sourced from PubChem (CID 30031003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).