ethyl 8-bromo-4-(chloromethyl)-2-oxo-1H-quinoline-3-carboxylate

C13H11BrClNO3 — CID 166440252

IUPACethyl 8-bromo-4-(chloromethyl)-2-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CCl)c2cccc(Br)c2[nH]c1=O
InChIInChI=1S/C13H11BrClNO3/c1-2-19-13(18)10-8(6-15)7-4-3-5-9(14)11(7)16-12(10)17/h3-5H,2,6H2,1H3,(H,16,17)
InChIKeyCSCLHWRYXXKZOI-UHFFFAOYSA-N
MW344.59 g/mol
LogP3.21
Rot. Bonds3

About ethyl 8-bromo-4-(chloromethyl)-2-oxo-1H-quinoline-3-carboxylate

ethyl 8-bromo-4-(chloromethyl)-2-oxo-1H-quinoline-3-carboxylate (PubChem CID 166440252) has the molecular formula C13H11BrClNO3 and a molecular weight of 344.59 g/mol. Its IUPAC name is ethyl 8-bromo-4-(chloromethyl)-2-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-4-(chloromethyl)-2-oxo-1H-quinoline-3-carboxylate
PubChem CID166440252
Molecular FormulaC13H11BrClNO3
Molecular Weight344.59 g/mol
Exact Mass342.96
IUPAC Nameethyl 8-bromo-4-(chloromethyl)-2-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CCl)c2cccc(Br)c2[nH]c1=O
InChIInChI=1S/C13H11BrClNO3/c1-2-19-13(18)10-8(6-15)7-4-3-5-9(14)11(7)16-12(10)17/h3-5H,2,6H2,1H3,(H,16,17)
InChIKeyCSCLHWRYXXKZOI-UHFFFAOYSA-N
XLogP3.21
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.59
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-4-(chloromethyl)-2-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 8-bromo-4-(chloromethyl)-2-oxo-1H-quinoline-3-carboxylate (CID 166440252) is ethyl 8-bromo-4-(chloromethyl)-2-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-bromo-4-(chloromethyl)-2-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 8-bromo-4-(chloromethyl)-2-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c(CCl)c2cccc(Br)c2[nH]c1=O.
What is the InChIKey of ethyl 8-bromo-4-(chloromethyl)-2-oxo-1H-quinoline-3-carboxylate?
The InChIKey is CSCLHWRYXXKZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO3/c1-2-19-13(18)10-8(6-15)7-4-3-5-9(14)11(7)16-12(10)17/h3-5H,2,6H2,1H3,(H,16,17).
What are the key properties of ethyl 8-bromo-4-(chloromethyl)-2-oxo-1H-quinoline-3-carboxylate?
ethyl 8-bromo-4-(chloromethyl)-2-oxo-1H-quinoline-3-carboxylate has a molecular weight of 344.59 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-4-(chloromethyl)-2-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 166440252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).