2-(2-bromoethoxy)-1,4-dimethylbenzene

C10H13BrO — CID 3676742

IUPAC2-(2-bromoethoxy)-1,4-dimethylbenzene
SMILESCc1ccc(C)c(OCCBr)c1
InChIInChI=1S/C10H13BrO/c1-8-3-4-9(2)10(7-8)12-6-5-11/h3-4,7H,5-6H2,1-2H3
InChIKeyJBISLHJJABQJNR-UHFFFAOYSA-N
MW229.12 g/mol
LogP3.08
Rot. Bonds3

About 2-(2-bromoethoxy)-1,4-dimethylbenzene

2-(2-bromoethoxy)-1,4-dimethylbenzene (PubChem CID 3676742) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is 2-(2-bromoethoxy)-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-(2-bromoethoxy)-1,4-dimethylbenzene
PubChem CID3676742
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name2-(2-bromoethoxy)-1,4-dimethylbenzene
SMILESCc1ccc(C)c(OCCBr)c1
InChIInChI=1S/C10H13BrO/c1-8-3-4-9(2)10(7-8)12-6-5-11/h3-4,7H,5-6H2,1-2H3
InChIKeyJBISLHJJABQJNR-UHFFFAOYSA-N
XLogP3.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(2-bromoethoxy)-1,4-dimethylbenzene?
The IUPAC name of 2-(2-bromoethoxy)-1,4-dimethylbenzene (CID 3676742) is 2-(2-bromoethoxy)-1,4-dimethylbenzene.
What is the SMILES notation for 2-(2-bromoethoxy)-1,4-dimethylbenzene?
The canonical SMILES for 2-(2-bromoethoxy)-1,4-dimethylbenzene is Cc1ccc(C)c(OCCBr)c1.
What is the InChIKey of 2-(2-bromoethoxy)-1,4-dimethylbenzene?
The InChIKey is JBISLHJJABQJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO/c1-8-3-4-9(2)10(7-8)12-6-5-11/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 2-(2-bromoethoxy)-1,4-dimethylbenzene?
2-(2-bromoethoxy)-1,4-dimethylbenzene has a molecular weight of 229.12 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethoxy)-1,4-dimethylbenzene is sourced from PubChem (CID 3676742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).