3-bromo-2-(methoxymethoxy)-1-methylnaphthalene

C13H13BrO2 — CID 135380428

IUPAC3-bromo-2-(methoxymethoxy)-1-methylnaphthalene
SMILESCOCOc1c(Br)cc2ccccc2c1C
InChIInChI=1S/C13H13BrO2/c1-9-11-6-4-3-5-10(11)7-12(14)13(9)16-8-15-2/h3-7H,8H2,1-2H3
InChIKeyCJJAPLQCLOBZCN-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.89
Rot. Bonds3

About 3-bromo-2-(methoxymethoxy)-1-methylnaphthalene

3-bromo-2-(methoxymethoxy)-1-methylnaphthalene (PubChem CID 135380428) has the molecular formula C13H13BrO2 and a molecular weight of 281.15 g/mol. Its IUPAC name is 3-bromo-2-(methoxymethoxy)-1-methylnaphthalene.

Molecular Properties

Compound Name3-bromo-2-(methoxymethoxy)-1-methylnaphthalene
PubChem CID135380428
Molecular FormulaC13H13BrO2
Molecular Weight281.15 g/mol
Exact Mass280.01
IUPAC Name3-bromo-2-(methoxymethoxy)-1-methylnaphthalene
SMILESCOCOc1c(Br)cc2ccccc2c1C
InChIInChI=1S/C13H13BrO2/c1-9-11-6-4-3-5-10(11)7-12(14)13(9)16-8-15-2/h3-7H,8H2,1-2H3
InChIKeyCJJAPLQCLOBZCN-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(methoxymethoxy)-1-methylnaphthalene?
The IUPAC name of 3-bromo-2-(methoxymethoxy)-1-methylnaphthalene (CID 135380428) is 3-bromo-2-(methoxymethoxy)-1-methylnaphthalene.
What is the SMILES notation for 3-bromo-2-(methoxymethoxy)-1-methylnaphthalene?
The canonical SMILES for 3-bromo-2-(methoxymethoxy)-1-methylnaphthalene is COCOc1c(Br)cc2ccccc2c1C.
What is the InChIKey of 3-bromo-2-(methoxymethoxy)-1-methylnaphthalene?
The InChIKey is CJJAPLQCLOBZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO2/c1-9-11-6-4-3-5-10(11)7-12(14)13(9)16-8-15-2/h3-7H,8H2,1-2H3.
What are the key properties of 3-bromo-2-(methoxymethoxy)-1-methylnaphthalene?
3-bromo-2-(methoxymethoxy)-1-methylnaphthalene has a molecular weight of 281.15 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(methoxymethoxy)-1-methylnaphthalene is sourced from PubChem (CID 135380428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).