methyl 2-(7-bromo-5-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate

C12H13BrN2O3 — CID 82184625

IUPACmethyl 2-(7-bromo-5-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate
SMILESCOC(=O)CC1Nc2cc(Br)cc(C)c2NC1=O
InChIInChI=1S/C12H13BrN2O3/c1-6-3-7(13)4-8-11(6)15-12(17)9(14-8)5-10(16)18-2/h3-4,9,14H,5H2,1-2H3,(H,15,17)
InChIKeyOKJXJAXATNQEKR-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.05
Rot. Bonds2

About methyl 2-(7-bromo-5-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate

methyl 2-(7-bromo-5-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate (PubChem CID 82184625) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is methyl 2-(7-bromo-5-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(7-bromo-5-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate
PubChem CID82184625
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Namemethyl 2-(7-bromo-5-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate
SMILESCOC(=O)CC1Nc2cc(Br)cc(C)c2NC1=O
InChIInChI=1S/C12H13BrN2O3/c1-6-3-7(13)4-8-11(6)15-12(17)9(14-8)5-10(16)18-2/h3-4,9,14H,5H2,1-2H3,(H,15,17)
InChIKeyOKJXJAXATNQEKR-UHFFFAOYSA-N
XLogP2.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-bromo-5-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate?
The IUPAC name of methyl 2-(7-bromo-5-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate (CID 82184625) is methyl 2-(7-bromo-5-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate.
What is the SMILES notation for methyl 2-(7-bromo-5-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate?
The canonical SMILES for methyl 2-(7-bromo-5-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate is COC(=O)CC1Nc2cc(Br)cc(C)c2NC1=O.
What is the InChIKey of methyl 2-(7-bromo-5-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate?
The InChIKey is OKJXJAXATNQEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-6-3-7(13)4-8-11(6)15-12(17)9(14-8)5-10(16)18-2/h3-4,9,14H,5H2,1-2H3,(H,15,17).
What are the key properties of methyl 2-(7-bromo-5-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate?
methyl 2-(7-bromo-5-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate has a molecular weight of 313.15 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-bromo-5-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate is sourced from PubChem (CID 82184625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).