methyl 3-[(2S)-6-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]propanoate

C12H13BrN2O3 — CID 155021360

IUPACmethyl 3-[(2S)-6-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]propanoate
SMILESCOC(=O)CC[C@@H]1Nc2ccc(Br)cc2NC1=O
InChIInChI=1S/C12H13BrN2O3/c1-18-11(16)5-4-9-12(17)15-10-6-7(13)2-3-8(10)14-9/h2-3,6,9,14H,4-5H2,1H3,(H,15,17)/t9-/m0/s1
InChIKeyBWBMJGXIISOZMI-VIFPVBQESA-N
MW313.15 g/mol
LogP2.13
Rot. Bonds3

About methyl 3-[(2S)-6-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]propanoate

methyl 3-[(2S)-6-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]propanoate (PubChem CID 155021360) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is methyl 3-[(2S)-6-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-6-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]propanoate
PubChem CID155021360
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Namemethyl 3-[(2S)-6-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]propanoate
SMILESCOC(=O)CC[C@@H]1Nc2ccc(Br)cc2NC1=O
InChIInChI=1S/C12H13BrN2O3/c1-18-11(16)5-4-9-12(17)15-10-6-7(13)2-3-8(10)14-9/h2-3,6,9,14H,4-5H2,1H3,(H,15,17)/t9-/m0/s1
InChIKeyBWBMJGXIISOZMI-VIFPVBQESA-N
XLogP2.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-6-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]propanoate?
The IUPAC name of methyl 3-[(2S)-6-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]propanoate (CID 155021360) is methyl 3-[(2S)-6-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S)-6-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2S)-6-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]propanoate is COC(=O)CC[C@@H]1Nc2ccc(Br)cc2NC1=O.
What is the InChIKey of methyl 3-[(2S)-6-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]propanoate?
The InChIKey is BWBMJGXIISOZMI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-18-11(16)5-4-9-12(17)15-10-6-7(13)2-3-8(10)14-9/h2-3,6,9,14H,4-5H2,1H3,(H,15,17)/t9-/m0/s1.
What are the key properties of methyl 3-[(2S)-6-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]propanoate?
methyl 3-[(2S)-6-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]propanoate has a molecular weight of 313.15 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-6-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]propanoate is sourced from PubChem (CID 155021360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).