2-bromo-1,3-diethylbenzene

C10H13Br — CID 522160

IUPAC2-bromo-1,3-diethylbenzene
SMILESCCc1cccc(CC)c1Br
InChIInChI=1S/C10H13Br/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4H2,1-2H3
InChIKeyFPWGIABDOFXETH-UHFFFAOYSA-N
MW213.12 g/mol
LogP3.57
Rot. Bonds2

About 2-bromo-1,3-diethylbenzene

2-bromo-1,3-diethylbenzene (PubChem CID 522160) has the molecular formula C10H13Br and a molecular weight of 213.12 g/mol. Its IUPAC name is 2-bromo-1,3-diethylbenzene.

Molecular Properties

Compound Name2-bromo-1,3-diethylbenzene
PubChem CID522160
Molecular FormulaC10H13Br
Molecular Weight213.12 g/mol
Exact Mass212.02
IUPAC Name2-bromo-1,3-diethylbenzene
SMILESCCc1cccc(CC)c1Br
InChIInChI=1S/C10H13Br/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4H2,1-2H3
InChIKeyFPWGIABDOFXETH-UHFFFAOYSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.12
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-bromo-1,3-diethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-diethylbenzene?
The IUPAC name of 2-bromo-1,3-diethylbenzene (CID 522160) is 2-bromo-1,3-diethylbenzene.
What is the SMILES notation for 2-bromo-1,3-diethylbenzene?
The canonical SMILES for 2-bromo-1,3-diethylbenzene is CCc1cccc(CC)c1Br.
What is the InChIKey of 2-bromo-1,3-diethylbenzene?
The InChIKey is FPWGIABDOFXETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-bromo-1,3-diethylbenzene?
2-bromo-1,3-diethylbenzene has a molecular weight of 213.12 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-diethylbenzene is sourced from PubChem (CID 522160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).