1-bromo-1-methylphosphinan-1-ium

C6H13BrP+ — CID 71389385

IUPAC1-bromo-1-methylphosphinan-1-ium
SMILESC[P+]1(Br)CCCCC1
InChIInChI=1S/C6H13BrP/c1-8(7)5-3-2-4-6-8/h2-6H2,1H3/q+1
InChIKeyVAGWUSPWRRFZLR-UHFFFAOYSA-N
MW196.05 g/mol
LogP3.13
Rot. Bonds

About 1-bromo-1-methylphosphinan-1-ium

1-bromo-1-methylphosphinan-1-ium (PubChem CID 71389385) has the molecular formula C6H13BrP+ and a molecular weight of 196.05 g/mol. Its IUPAC name is 1-bromo-1-methylphosphinan-1-ium.

Molecular Properties

Compound Name1-bromo-1-methylphosphinan-1-ium
PubChem CID71389385
Molecular FormulaC6H13BrP+
Molecular Weight196.05 g/mol
Exact Mass194.99
IUPAC Name1-bromo-1-methylphosphinan-1-ium
SMILESC[P+]1(Br)CCCCC1
InChIInChI=1S/C6H13BrP/c1-8(7)5-3-2-4-6-8/h2-6H2,1H3/q+1
InChIKeyVAGWUSPWRRFZLR-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.05
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-methylphosphinan-1-ium?
The IUPAC name of 1-bromo-1-methylphosphinan-1-ium (CID 71389385) is 1-bromo-1-methylphosphinan-1-ium.
What is the SMILES notation for 1-bromo-1-methylphosphinan-1-ium?
The canonical SMILES for 1-bromo-1-methylphosphinan-1-ium is C[P+]1(Br)CCCCC1.
What is the InChIKey of 1-bromo-1-methylphosphinan-1-ium?
The InChIKey is VAGWUSPWRRFZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrP/c1-8(7)5-3-2-4-6-8/h2-6H2,1H3/q+1.
What are the key properties of 1-bromo-1-methylphosphinan-1-ium?
1-bromo-1-methylphosphinan-1-ium has a molecular weight of 196.05 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-methylphosphinan-1-ium is sourced from PubChem (CID 71389385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).