[6-(bromomethyl)-3-methylquinolin-8-yl]methyl acetate

C14H14BrNO2 — CID 145222323

IUPAC[6-(bromomethyl)-3-methylquinolin-8-yl]methyl acetate
SMILESCC(=O)OCc1cc(CBr)cc2cc(C)cnc12
InChIInChI=1S/C14H14BrNO2/c1-9-3-12-4-11(6-15)5-13(8-18-10(2)17)14(12)16-7-9/h3-5,7H,6,8H2,1-2H3
InChIKeyFPRMTTMCISGXEC-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.50
Rot. Bonds3

About [6-(bromomethyl)-3-methylquinolin-8-yl]methyl acetate

[6-(bromomethyl)-3-methylquinolin-8-yl]methyl acetate (PubChem CID 145222323) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is [6-(bromomethyl)-3-methylquinolin-8-yl]methyl acetate.

Molecular Properties

Compound Name[6-(bromomethyl)-3-methylquinolin-8-yl]methyl acetate
PubChem CID145222323
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name[6-(bromomethyl)-3-methylquinolin-8-yl]methyl acetate
SMILESCC(=O)OCc1cc(CBr)cc2cc(C)cnc12
InChIInChI=1S/C14H14BrNO2/c1-9-3-12-4-11(6-15)5-13(8-18-10(2)17)14(12)16-7-9/h3-5,7H,6,8H2,1-2H3
InChIKeyFPRMTTMCISGXEC-UHFFFAOYSA-N
XLogP3.50
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.50
H-Bond Donors ≤ 50
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 [6-(bromomethyl)-3-methylquinolin-8-yl]methyl acetate?
The IUPAC name of [6-(bromomethyl)-3-methylquinolin-8-yl]methyl acetate (CID 145222323) is [6-(bromomethyl)-3-methylquinolin-8-yl]methyl acetate.
What is the SMILES notation for [6-(bromomethyl)-3-methylquinolin-8-yl]methyl acetate?
The canonical SMILES for [6-(bromomethyl)-3-methylquinolin-8-yl]methyl acetate is CC(=O)OCc1cc(CBr)cc2cc(C)cnc12.
What is the InChIKey of [6-(bromomethyl)-3-methylquinolin-8-yl]methyl acetate?
The InChIKey is FPRMTTMCISGXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-9-3-12-4-11(6-15)5-13(8-18-10(2)17)14(12)16-7-9/h3-5,7H,6,8H2,1-2H3.
What are the key properties of [6-(bromomethyl)-3-methylquinolin-8-yl]methyl acetate?
[6-(bromomethyl)-3-methylquinolin-8-yl]methyl acetate has a molecular weight of 308.18 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(bromomethyl)-3-methylquinolin-8-yl]methyl acetate is sourced from PubChem (CID 145222323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).