1-bromo-4,5-diethyl-2,3-dihydroborole

C8H14BBr — CID 125480433

IUPAC1-bromo-4,5-diethyl-2,3-dihydroborole
SMILESCCC1=C(CC)B(Br)CC1
InChIInChI=1S/C8H14BBr/c1-3-7-5-6-9(10)8(7)4-2/h3-6H2,1-2H3
InChIKeyNDKOZZMBLBTSBF-UHFFFAOYSA-N
MW200.92 g/mol
LogP3.43
Rot. Bonds2

About 1-bromo-4,5-diethyl-2,3-dihydroborole

1-bromo-4,5-diethyl-2,3-dihydroborole (PubChem CID 125480433) has the molecular formula C8H14BBr and a molecular weight of 200.92 g/mol. Its IUPAC name is 1-bromo-4,5-diethyl-2,3-dihydroborole.

Molecular Properties

Compound Name1-bromo-4,5-diethyl-2,3-dihydroborole
PubChem CID125480433
Molecular FormulaC8H14BBr
Molecular Weight200.92 g/mol
Exact Mass200.04
IUPAC Name1-bromo-4,5-diethyl-2,3-dihydroborole
SMILESCCC1=C(CC)B(Br)CC1
InChIInChI=1S/C8H14BBr/c1-3-7-5-6-9(10)8(7)4-2/h3-6H2,1-2H3
InChIKeyNDKOZZMBLBTSBF-UHFFFAOYSA-N
XLogP3.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.92
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4,5-diethyl-2,3-dihydroborole?
The IUPAC name of 1-bromo-4,5-diethyl-2,3-dihydroborole (CID 125480433) is 1-bromo-4,5-diethyl-2,3-dihydroborole.
What is the SMILES notation for 1-bromo-4,5-diethyl-2,3-dihydroborole?
The canonical SMILES for 1-bromo-4,5-diethyl-2,3-dihydroborole is CCC1=C(CC)B(Br)CC1.
What is the InChIKey of 1-bromo-4,5-diethyl-2,3-dihydroborole?
The InChIKey is NDKOZZMBLBTSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BBr/c1-3-7-5-6-9(10)8(7)4-2/h3-6H2,1-2H3.
What are the key properties of 1-bromo-4,5-diethyl-2,3-dihydroborole?
1-bromo-4,5-diethyl-2,3-dihydroborole has a molecular weight of 200.92 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4,5-diethyl-2,3-dihydroborole is sourced from PubChem (CID 125480433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).