1-bromo-2-(diethoxymethyl)benzene

C11H15BrO2 — CID 3482778

IUPAC1-bromo-2-(diethoxymethyl)benzene
SMILESCCOC(OCC)c1ccccc1Br
InChIInChI=1S/C11H15BrO2/c1-3-13-11(14-4-2)9-7-5-6-8-10(9)12/h5-8,11H,3-4H2,1-2H3
InChIKeyAPDGYQVYBWGBSD-UHFFFAOYSA-N
MW259.14 g/mol
LogP3.52
Rot. Bonds5

About 1-bromo-2-(diethoxymethyl)benzene

1-bromo-2-(diethoxymethyl)benzene (PubChem CID 3482778) has the molecular formula C11H15BrO2 and a molecular weight of 259.14 g/mol. Its IUPAC name is 1-bromo-2-(diethoxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(diethoxymethyl)benzene
PubChem CID3482778
Molecular FormulaC11H15BrO2
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Name1-bromo-2-(diethoxymethyl)benzene
SMILESCCOC(OCC)c1ccccc1Br
InChIInChI=1S/C11H15BrO2/c1-3-13-11(14-4-2)9-7-5-6-8-10(9)12/h5-8,11H,3-4H2,1-2H3
InChIKeyAPDGYQVYBWGBSD-UHFFFAOYSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 53.52
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 1-bromo-2-(diethoxymethyl)benzene?
The IUPAC name of 1-bromo-2-(diethoxymethyl)benzene (CID 3482778) is 1-bromo-2-(diethoxymethyl)benzene.
What is the SMILES notation for 1-bromo-2-(diethoxymethyl)benzene?
The canonical SMILES for 1-bromo-2-(diethoxymethyl)benzene is CCOC(OCC)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-(diethoxymethyl)benzene?
The InChIKey is APDGYQVYBWGBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2/c1-3-13-11(14-4-2)9-7-5-6-8-10(9)12/h5-8,11H,3-4H2,1-2H3.
What are the key properties of 1-bromo-2-(diethoxymethyl)benzene?
1-bromo-2-(diethoxymethyl)benzene has a molecular weight of 259.14 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(diethoxymethyl)benzene is sourced from PubChem (CID 3482778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).