methyl 2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetate

C12H10BrNO3 — CID 165461365

IUPACmethyl 2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C12H10BrNO3/c1-17-12(16)5-7-4-11(15)14-10-3-2-8(13)6-9(7)10/h2-4,6H,5H2,1H3,(H,14,15)
InChIKeyZLNKKVGBCGGHTM-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.01
Rot. Bonds2

About methyl 2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetate

methyl 2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetate (PubChem CID 165461365) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is methyl 2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetate
PubChem CID165461365
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Namemethyl 2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C12H10BrNO3/c1-17-12(16)5-7-4-11(15)14-10-3-2-8(13)6-9(7)10/h2-4,6H,5H2,1H3,(H,14,15)
InChIKeyZLNKKVGBCGGHTM-UHFFFAOYSA-N
XLogP2.01
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetate?
The IUPAC name of methyl 2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetate (CID 165461365) is methyl 2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetate.
What is the SMILES notation for methyl 2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetate?
The canonical SMILES for methyl 2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetate is COC(=O)Cc1cc(=O)[nH]c2ccc(Br)cc12.
What is the InChIKey of methyl 2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetate?
The InChIKey is ZLNKKVGBCGGHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-17-12(16)5-7-4-11(15)14-10-3-2-8(13)6-9(7)10/h2-4,6H,5H2,1H3,(H,14,15).
What are the key properties of methyl 2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetate?
methyl 2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetate has a molecular weight of 296.12 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetate is sourced from PubChem (CID 165461365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).