4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]quinoline

C17H13Br2NO — CID 79231445

IUPAC4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]quinoline
SMILESBrCc1cccc(Br)c1OCc1ccnc2ccccc12
InChIInChI=1S/C17H13Br2NO/c18-10-12-4-3-6-15(19)17(12)21-11-13-8-9-20-16-7-2-1-5-14(13)16/h1-9H,10-11H2
InChIKeyVNMAAGPRAQATQB-UHFFFAOYSA-N
MW407.11 g/mol
LogP5.47
Rot. Bonds4

About 4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]quinoline

4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]quinoline (PubChem CID 79231445) has the molecular formula C17H13Br2NO and a molecular weight of 407.11 g/mol. Its IUPAC name is 4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]quinoline.

Molecular Properties

Compound Name4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]quinoline
PubChem CID79231445
Molecular FormulaC17H13Br2NO
Molecular Weight407.11 g/mol
Exact Mass404.94
IUPAC Name4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]quinoline
SMILESBrCc1cccc(Br)c1OCc1ccnc2ccccc12
InChIInChI=1S/C17H13Br2NO/c18-10-12-4-3-6-15(19)17(12)21-11-13-8-9-20-16-7-2-1-5-14(13)16/h1-9H,10-11H2
InChIKeyVNMAAGPRAQATQB-UHFFFAOYSA-N
XLogP5.47
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.11
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]quinoline?
The IUPAC name of 4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]quinoline (CID 79231445) is 4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]quinoline.
What is the SMILES notation for 4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]quinoline?
The canonical SMILES for 4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]quinoline is BrCc1cccc(Br)c1OCc1ccnc2ccccc12.
What is the InChIKey of 4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]quinoline?
The InChIKey is VNMAAGPRAQATQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2NO/c18-10-12-4-3-6-15(19)17(12)21-11-13-8-9-20-16-7-2-1-5-14(13)16/h1-9H,10-11H2.
What are the key properties of 4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]quinoline?
4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]quinoline has a molecular weight of 407.11 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]quinoline is sourced from PubChem (CID 79231445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).