methyl 2-(3-bromo-2,4-difluoroquinolin-6-yl)acetate

C12H8BrF2NO2 — CID 68706118

IUPACmethyl 2-(3-bromo-2,4-difluoroquinolin-6-yl)acetate
SMILESCOC(=O)Cc1ccc2nc(F)c(Br)c(F)c2c1
InChIInChI=1S/C12H8BrF2NO2/c1-18-9(17)5-6-2-3-8-7(4-6)11(14)10(13)12(15)16-8/h2-4H,5H2,1H3
InChIKeyLZVSXFRJQUCTJK-UHFFFAOYSA-N
MW316.10 g/mol
LogP2.99
Rot. Bonds2

About methyl 2-(3-bromo-2,4-difluoroquinolin-6-yl)acetate

methyl 2-(3-bromo-2,4-difluoroquinolin-6-yl)acetate (PubChem CID 68706118) has the molecular formula C12H8BrF2NO2 and a molecular weight of 316.10 g/mol. Its IUPAC name is methyl 2-(3-bromo-2,4-difluoroquinolin-6-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-2,4-difluoroquinolin-6-yl)acetate
PubChem CID68706118
Molecular FormulaC12H8BrF2NO2
Molecular Weight316.10 g/mol
Exact Mass314.97
IUPAC Namemethyl 2-(3-bromo-2,4-difluoroquinolin-6-yl)acetate
SMILESCOC(=O)Cc1ccc2nc(F)c(Br)c(F)c2c1
InChIInChI=1S/C12H8BrF2NO2/c1-18-9(17)5-6-2-3-8-7(4-6)11(14)10(13)12(15)16-8/h2-4H,5H2,1H3
InChIKeyLZVSXFRJQUCTJK-UHFFFAOYSA-N
XLogP2.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.10
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-2,4-difluoroquinolin-6-yl)acetate?
The IUPAC name of methyl 2-(3-bromo-2,4-difluoroquinolin-6-yl)acetate (CID 68706118) is methyl 2-(3-bromo-2,4-difluoroquinolin-6-yl)acetate.
What is the SMILES notation for methyl 2-(3-bromo-2,4-difluoroquinolin-6-yl)acetate?
The canonical SMILES for methyl 2-(3-bromo-2,4-difluoroquinolin-6-yl)acetate is COC(=O)Cc1ccc2nc(F)c(Br)c(F)c2c1.
What is the InChIKey of methyl 2-(3-bromo-2,4-difluoroquinolin-6-yl)acetate?
The InChIKey is LZVSXFRJQUCTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2NO2/c1-18-9(17)5-6-2-3-8-7(4-6)11(14)10(13)12(15)16-8/h2-4H,5H2,1H3.
What are the key properties of methyl 2-(3-bromo-2,4-difluoroquinolin-6-yl)acetate?
methyl 2-(3-bromo-2,4-difluoroquinolin-6-yl)acetate has a molecular weight of 316.10 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-2,4-difluoroquinolin-6-yl)acetate is sourced from PubChem (CID 68706118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).