methyl 2-[(5-bromoquinoxalin-6-yl)amino]propanoate

C12H12BrN3O2 — CID 112752675

IUPACmethyl 2-[(5-bromoquinoxalin-6-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1ccc2nccnc2c1Br
InChIInChI=1S/C12H12BrN3O2/c1-7(12(17)18-2)16-8-3-4-9-11(10(8)13)15-6-5-14-9/h3-7,16H,1-2H3
InChIKeyWKJXAUCONBQNHW-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.37
Rot. Bonds3

About methyl 2-[(5-bromoquinoxalin-6-yl)amino]propanoate

methyl 2-[(5-bromoquinoxalin-6-yl)amino]propanoate (PubChem CID 112752675) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is methyl 2-[(5-bromoquinoxalin-6-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromoquinoxalin-6-yl)amino]propanoate
PubChem CID112752675
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Namemethyl 2-[(5-bromoquinoxalin-6-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1ccc2nccnc2c1Br
InChIInChI=1S/C12H12BrN3O2/c1-7(12(17)18-2)16-8-3-4-9-11(10(8)13)15-6-5-14-9/h3-7,16H,1-2H3
InChIKeyWKJXAUCONBQNHW-UHFFFAOYSA-N
XLogP2.37
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(quinolin-6-ylamino)propanoate
CID 66172945
methyl 2-(4-bromo-2-ethoxyanilino)propanoate
CID 175074340
methyl 2-(4-bromo-2-ethylanilino)propanoate
CID 81291826
tris(pyrazino[2,3-f]quinoxaline);ruthenium
CID 57355129
methyl (2R)-2-(2,4-dimethylanilino)propanoate
CID 94188227
5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;(2S,3S)-2,3-dihydroxybutanedioate;hydron
CID 25137926
methyl 2-(2-amino-4-methylanilino)propanoate
CID 61499476
methyl 2-[(3-carbamothioylpyrazin-2-yl)amino]propanoate
CID 62683776
1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)thiourea
CID 15020843
1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)urea;2,2,2-trifluoroacetic acid
CID 71748903
methyl 2-[(4-carbamothioyl-3-pyridinyl)amino]propanoate
CID 114288314
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956087

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromoquinoxalin-6-yl)amino]propanoate?
The IUPAC name of methyl 2-[(5-bromoquinoxalin-6-yl)amino]propanoate (CID 112752675) is methyl 2-[(5-bromoquinoxalin-6-yl)amino]propanoate.
What is the SMILES notation for methyl 2-[(5-bromoquinoxalin-6-yl)amino]propanoate?
The canonical SMILES for methyl 2-[(5-bromoquinoxalin-6-yl)amino]propanoate is COC(=O)C(C)Nc1ccc2nccnc2c1Br.
What is the InChIKey of methyl 2-[(5-bromoquinoxalin-6-yl)amino]propanoate?
The InChIKey is WKJXAUCONBQNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-7(12(17)18-2)16-8-3-4-9-11(10(8)13)15-6-5-14-9/h3-7,16H,1-2H3.
What are the key properties of methyl 2-[(5-bromoquinoxalin-6-yl)amino]propanoate?
methyl 2-[(5-bromoquinoxalin-6-yl)amino]propanoate has a molecular weight of 310.15 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromoquinoxalin-6-yl)amino]propanoate is sourced from PubChem (CID 112752675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).