[6-(2,3-dibromopropyl)-3,4,8-trimethyl-2-oxo-1H-quinolin-7-yl] acetate

C17H19Br2NO3 — CID 14483620

IUPAC[6-(2,3-dibromopropyl)-3,4,8-trimethyl-2-oxo-1H-quinolin-7-yl] acetate
SMILESCC(=O)Oc1c(CC(Br)CBr)cc2c(C)c(C)c(=O)[nH]c2c1C
InChIInChI=1S/C17H19Br2NO3/c1-8-9(2)17(22)20-15-10(3)16(23-11(4)21)12(6-14(8)15)5-13(19)7-18/h6,13H,5,7H2,1-4H3,(H,20,22)
InChIKeyRTMTVZAOQSONDW-UHFFFAOYSA-N
MW445.15 g/mol
LogP4.08
Rot. Bonds4

About [6-(2,3-dibromopropyl)-3,4,8-trimethyl-2-oxo-1H-quinolin-7-yl] acetate

[6-(2,3-dibromopropyl)-3,4,8-trimethyl-2-oxo-1H-quinolin-7-yl] acetate (PubChem CID 14483620) has the molecular formula C17H19Br2NO3 and a molecular weight of 445.15 g/mol. Its IUPAC name is [6-(2,3-dibromopropyl)-3,4,8-trimethyl-2-oxo-1H-quinolin-7-yl] acetate.

Molecular Properties

Compound Name[6-(2,3-dibromopropyl)-3,4,8-trimethyl-2-oxo-1H-quinolin-7-yl] acetate
PubChem CID14483620
Molecular FormulaC17H19Br2NO3
Molecular Weight445.15 g/mol
Exact Mass442.97
IUPAC Name[6-(2,3-dibromopropyl)-3,4,8-trimethyl-2-oxo-1H-quinolin-7-yl] acetate
SMILESCC(=O)Oc1c(CC(Br)CBr)cc2c(C)c(C)c(=O)[nH]c2c1C
InChIInChI=1S/C17H19Br2NO3/c1-8-9(2)17(22)20-15-10(3)16(23-11(4)21)12(6-14(8)15)5-13(19)7-18/h6,13H,5,7H2,1-4H3,(H,20,22)
InChIKeyRTMTVZAOQSONDW-UHFFFAOYSA-N
XLogP4.08
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.15
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(2,3-dibromopropyl)-3,4,8-trimethyl-2-oxo-1H-quinolin-7-yl] acetate?
The IUPAC name of [6-(2,3-dibromopropyl)-3,4,8-trimethyl-2-oxo-1H-quinolin-7-yl] acetate (CID 14483620) is [6-(2,3-dibromopropyl)-3,4,8-trimethyl-2-oxo-1H-quinolin-7-yl] acetate.
What is the SMILES notation for [6-(2,3-dibromopropyl)-3,4,8-trimethyl-2-oxo-1H-quinolin-7-yl] acetate?
The canonical SMILES for [6-(2,3-dibromopropyl)-3,4,8-trimethyl-2-oxo-1H-quinolin-7-yl] acetate is CC(=O)Oc1c(CC(Br)CBr)cc2c(C)c(C)c(=O)[nH]c2c1C.
What is the InChIKey of [6-(2,3-dibromopropyl)-3,4,8-trimethyl-2-oxo-1H-quinolin-7-yl] acetate?
The InChIKey is RTMTVZAOQSONDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br2NO3/c1-8-9(2)17(22)20-15-10(3)16(23-11(4)21)12(6-14(8)15)5-13(19)7-18/h6,13H,5,7H2,1-4H3,(H,20,22).
What are the key properties of [6-(2,3-dibromopropyl)-3,4,8-trimethyl-2-oxo-1H-quinolin-7-yl] acetate?
[6-(2,3-dibromopropyl)-3,4,8-trimethyl-2-oxo-1H-quinolin-7-yl] acetate has a molecular weight of 445.15 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,3-dibromopropyl)-3,4,8-trimethyl-2-oxo-1H-quinolin-7-yl] acetate is sourced from PubChem (CID 14483620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).