3-bromo-1,1-dichloro-3-methylbut-1-ene

C5H7BrCl2 — CID 13227591

IUPAC3-bromo-1,1-dichloro-3-methylbut-1-ene
SMILESCC(C)(Br)C=C(Cl)Cl
InChIInChI=1S/C5H7BrCl2/c1-5(2,6)3-4(7)8/h3H,1-2H3
InChIKeyFUWXTVJJLCXCIV-UHFFFAOYSA-N
MW217.92 g/mol
LogP3.48
Rot. Bonds1

About 3-bromo-1,1-dichloro-3-methylbut-1-ene

3-bromo-1,1-dichloro-3-methylbut-1-ene (PubChem CID 13227591) has the molecular formula C5H7BrCl2 and a molecular weight of 217.92 g/mol. Its IUPAC name is 3-bromo-1,1-dichloro-3-methylbut-1-ene.

Molecular Properties

Compound Name3-bromo-1,1-dichloro-3-methylbut-1-ene
PubChem CID13227591
Molecular FormulaC5H7BrCl2
Molecular Weight217.92 g/mol
Exact Mass215.91
IUPAC Name3-bromo-1,1-dichloro-3-methylbut-1-ene
SMILESCC(C)(Br)C=C(Cl)Cl
InChIInChI=1S/C5H7BrCl2/c1-5(2,6)3-4(7)8/h3H,1-2H3
InChIKeyFUWXTVJJLCXCIV-UHFFFAOYSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.92
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 3-bromo-1,1-dichloro-3-methylbut-1-ene?
The IUPAC name of 3-bromo-1,1-dichloro-3-methylbut-1-ene (CID 13227591) is 3-bromo-1,1-dichloro-3-methylbut-1-ene.
What is the SMILES notation for 3-bromo-1,1-dichloro-3-methylbut-1-ene?
The canonical SMILES for 3-bromo-1,1-dichloro-3-methylbut-1-ene is CC(C)(Br)C=C(Cl)Cl.
What is the InChIKey of 3-bromo-1,1-dichloro-3-methylbut-1-ene?
The InChIKey is FUWXTVJJLCXCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrCl2/c1-5(2,6)3-4(7)8/h3H,1-2H3.
What are the key properties of 3-bromo-1,1-dichloro-3-methylbut-1-ene?
3-bromo-1,1-dichloro-3-methylbut-1-ene has a molecular weight of 217.92 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,1-dichloro-3-methylbut-1-ene is sourced from PubChem (CID 13227591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).