2-(bromomethyl)-1,4-dimethoxynaphthalene

C13H13BrO2 — CID 12902521

IUPAC2-(bromomethyl)-1,4-dimethoxynaphthalene
SMILESCOc1cc(CBr)c(OC)c2ccccc12
InChIInChI=1S/C13H13BrO2/c1-15-12-7-9(8-14)13(16-2)11-6-4-3-5-10(11)12/h3-7H,8H2,1-2H3
InChIKeyZMCKHNBFZNFJSW-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.75
Rot. Bonds3

About 2-(bromomethyl)-1,4-dimethoxynaphthalene

2-(bromomethyl)-1,4-dimethoxynaphthalene (PubChem CID 12902521) has the molecular formula C13H13BrO2 and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-(bromomethyl)-1,4-dimethoxynaphthalene.

Molecular Properties

Compound Name2-(bromomethyl)-1,4-dimethoxynaphthalene
PubChem CID12902521
Molecular FormulaC13H13BrO2
Molecular Weight281.15 g/mol
Exact Mass280.01
IUPAC Name2-(bromomethyl)-1,4-dimethoxynaphthalene
SMILESCOc1cc(CBr)c(OC)c2ccccc12
InChIInChI=1S/C13H13BrO2/c1-15-12-7-9(8-14)13(16-2)11-6-4-3-5-10(11)12/h3-7H,8H2,1-2H3
InChIKeyZMCKHNBFZNFJSW-UHFFFAOYSA-N
XLogP3.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.75
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 2-(bromomethyl)-1,4-dimethoxynaphthalene?
The IUPAC name of 2-(bromomethyl)-1,4-dimethoxynaphthalene (CID 12902521) is 2-(bromomethyl)-1,4-dimethoxynaphthalene.
What is the SMILES notation for 2-(bromomethyl)-1,4-dimethoxynaphthalene?
The canonical SMILES for 2-(bromomethyl)-1,4-dimethoxynaphthalene is COc1cc(CBr)c(OC)c2ccccc12.
What is the InChIKey of 2-(bromomethyl)-1,4-dimethoxynaphthalene?
The InChIKey is ZMCKHNBFZNFJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO2/c1-15-12-7-9(8-14)13(16-2)11-6-4-3-5-10(11)12/h3-7H,8H2,1-2H3.
What are the key properties of 2-(bromomethyl)-1,4-dimethoxynaphthalene?
2-(bromomethyl)-1,4-dimethoxynaphthalene has a molecular weight of 281.15 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1,4-dimethoxynaphthalene is sourced from PubChem (CID 12902521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).