3,4-dibromo-1-butyl-3-methylcyclobutene

C9H14Br2 — CID 10902049

IUPAC3,4-dibromo-1-butyl-3-methylcyclobutene
SMILESCCCCC1=CC(C)(Br)C1Br
InChIInChI=1S/C9H14Br2/c1-3-4-5-7-6-9(2,11)8(7)10/h6,8H,3-5H2,1-2H3
InChIKeyQLEZBIOBFPDEAU-UHFFFAOYSA-N
MW282.02 g/mol
LogP4.03
Rot. Bonds3

About 3,4-dibromo-1-butyl-3-methylcyclobutene

3,4-dibromo-1-butyl-3-methylcyclobutene (PubChem CID 10902049) has the molecular formula C9H14Br2 and a molecular weight of 282.02 g/mol. Its IUPAC name is 3,4-dibromo-1-butyl-3-methylcyclobutene.

Molecular Properties

Compound Name3,4-dibromo-1-butyl-3-methylcyclobutene
PubChem CID10902049
Molecular FormulaC9H14Br2
Molecular Weight282.02 g/mol
Exact Mass279.95
IUPAC Name3,4-dibromo-1-butyl-3-methylcyclobutene
SMILESCCCCC1=CC(C)(Br)C1Br
InChIInChI=1S/C9H14Br2/c1-3-4-5-7-6-9(2,11)8(7)10/h6,8H,3-5H2,1-2H3
InChIKeyQLEZBIOBFPDEAU-UHFFFAOYSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.02
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,4-dibromo-1-butyl-3-methylcyclobutene 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 3,4-dibromo-1-butyl-3-methylcyclobutene?
The IUPAC name of 3,4-dibromo-1-butyl-3-methylcyclobutene (CID 10902049) is 3,4-dibromo-1-butyl-3-methylcyclobutene.
What is the SMILES notation for 3,4-dibromo-1-butyl-3-methylcyclobutene?
The canonical SMILES for 3,4-dibromo-1-butyl-3-methylcyclobutene is CCCCC1=CC(C)(Br)C1Br.
What is the InChIKey of 3,4-dibromo-1-butyl-3-methylcyclobutene?
The InChIKey is QLEZBIOBFPDEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Br2/c1-3-4-5-7-6-9(2,11)8(7)10/h6,8H,3-5H2,1-2H3.
What are the key properties of 3,4-dibromo-1-butyl-3-methylcyclobutene?
3,4-dibromo-1-butyl-3-methylcyclobutene has a molecular weight of 282.02 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-1-butyl-3-methylcyclobutene is sourced from PubChem (CID 10902049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).