2-(2-bromoethoxy)-1,3-dimethylbenzene

C10H13BrO — CID 2452208

IUPAC2-(2-bromoethoxy)-1,3-dimethylbenzene
SMILESCc1cccc(C)c1OCCBr
InChIInChI=1S/C10H13BrO/c1-8-4-3-5-9(2)10(8)12-7-6-11/h3-5H,6-7H2,1-2H3
InChIKeyMSKAVXYLXIUCJP-UHFFFAOYSA-N
MW229.12 g/mol
LogP3.08
Rot. Bonds3

About 2-(2-bromoethoxy)-1,3-dimethylbenzene

2-(2-bromoethoxy)-1,3-dimethylbenzene (PubChem CID 2452208) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is 2-(2-bromoethoxy)-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-(2-bromoethoxy)-1,3-dimethylbenzene
PubChem CID2452208
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name2-(2-bromoethoxy)-1,3-dimethylbenzene
SMILESCc1cccc(C)c1OCCBr
InChIInChI=1S/C10H13BrO/c1-8-4-3-5-9(2)10(8)12-7-6-11/h3-5H,6-7H2,1-2H3
InChIKeyMSKAVXYLXIUCJP-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)-1,3-dimethylbenzene?
The IUPAC name of 2-(2-bromoethoxy)-1,3-dimethylbenzene (CID 2452208) is 2-(2-bromoethoxy)-1,3-dimethylbenzene.
What is the SMILES notation for 2-(2-bromoethoxy)-1,3-dimethylbenzene?
The canonical SMILES for 2-(2-bromoethoxy)-1,3-dimethylbenzene is Cc1cccc(C)c1OCCBr.
What is the InChIKey of 2-(2-bromoethoxy)-1,3-dimethylbenzene?
The InChIKey is MSKAVXYLXIUCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO/c1-8-4-3-5-9(2)10(8)12-7-6-11/h3-5H,6-7H2,1-2H3.
What are the key properties of 2-(2-bromoethoxy)-1,3-dimethylbenzene?
2-(2-bromoethoxy)-1,3-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)-1,3-dimethylbenzene is sourced from PubChem (CID 2452208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).