3-(bromomethyl)-2-(4-bromo-3-methylphenoxy)quinoline

C17H13Br2NO — CID 107089091

IUPAC3-(bromomethyl)-2-(4-bromo-3-methylphenoxy)quinoline
SMILESCc1cc(Oc2nc3ccccc3cc2CBr)ccc1Br
InChIInChI=1S/C17H13Br2NO/c1-11-8-14(6-7-15(11)19)21-17-13(10-18)9-12-4-2-3-5-16(12)20-17/h2-9H,10H2,1H3
InChIKeyYORRJLQLGYNOMV-UHFFFAOYSA-N
MW407.11 g/mol
LogP5.99
Rot. Bonds3

About 3-(bromomethyl)-2-(4-bromo-3-methylphenoxy)quinoline

3-(bromomethyl)-2-(4-bromo-3-methylphenoxy)quinoline (PubChem CID 107089091) has the molecular formula C17H13Br2NO and a molecular weight of 407.11 g/mol. Its IUPAC name is 3-(bromomethyl)-2-(4-bromo-3-methylphenoxy)quinoline.

Molecular Properties

Compound Name3-(bromomethyl)-2-(4-bromo-3-methylphenoxy)quinoline
PubChem CID107089091
Molecular FormulaC17H13Br2NO
Molecular Weight407.11 g/mol
Exact Mass404.94
IUPAC Name3-(bromomethyl)-2-(4-bromo-3-methylphenoxy)quinoline
SMILESCc1cc(Oc2nc3ccccc3cc2CBr)ccc1Br
InChIInChI=1S/C17H13Br2NO/c1-11-8-14(6-7-15(11)19)21-17-13(10-18)9-12-4-2-3-5-16(12)20-17/h2-9H,10H2,1H3
InChIKeyYORRJLQLGYNOMV-UHFFFAOYSA-N
XLogP5.99
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.11
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-2-(2-chlorophenoxy)quinoline
CID 107086929
2-(5-bromo-2-chlorophenoxy)-3-(bromomethyl)quinoline
CID 107088617
[2-(3-fluoro-4-methylphenoxy)quinolin-3-yl]methanol
CID 107169696
3-(bromomethyl)-2-(2,4-dichlorophenoxy)quinoline
CID 107087175
1-(4-bromo-3-methylphenoxy)phthalazine
CID 83141017
[2-[(6-methyl-3-pyridinyl)oxy]quinolin-3-yl]methanamine
CID 62073251
2-(4-bromo-3-methylphenoxy)-3-methylpyridine
CID 83139867
[4-[3-(hydroxymethyl)quinolin-2-yl]oxyphenyl]methanol
CID 61229145
4-(4-bromo-3-methylphenoxy)-2-chloro-5-methylpyrimidine
CID 83132767
[2-(2,4-dibromophenoxy)quinolin-3-yl]methanamine
CID 64718621
[2-(4-fluorophenoxy)quinolin-3-yl]methanamine
CID 28966185
1-bromo-4-[2-(bromomethyl)-5-chlorophenoxy]-2-methylbenzene
CID 107089078

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-(4-bromo-3-methylphenoxy)quinoline?
The IUPAC name of 3-(bromomethyl)-2-(4-bromo-3-methylphenoxy)quinoline (CID 107089091) is 3-(bromomethyl)-2-(4-bromo-3-methylphenoxy)quinoline.
What is the SMILES notation for 3-(bromomethyl)-2-(4-bromo-3-methylphenoxy)quinoline?
The canonical SMILES for 3-(bromomethyl)-2-(4-bromo-3-methylphenoxy)quinoline is Cc1cc(Oc2nc3ccccc3cc2CBr)ccc1Br.
What is the InChIKey of 3-(bromomethyl)-2-(4-bromo-3-methylphenoxy)quinoline?
The InChIKey is YORRJLQLGYNOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2NO/c1-11-8-14(6-7-15(11)19)21-17-13(10-18)9-12-4-2-3-5-16(12)20-17/h2-9H,10H2,1H3.
What are the key properties of 3-(bromomethyl)-2-(4-bromo-3-methylphenoxy)quinoline?
3-(bromomethyl)-2-(4-bromo-3-methylphenoxy)quinoline has a molecular weight of 407.11 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-(4-bromo-3-methylphenoxy)quinoline is sourced from PubChem (CID 107089091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).