3-methyl-2,5-dihydrophosphol-1-ium 1-oxide

C5H8OP+ — CID 67196262

IUPAC3-methyl-2,5-dihydrophosphol-1-ium 1-oxide
SMILESCC1=CC[P+](=O)C1
InChIInChI=1S/C5H8OP/c1-5-2-3-7(6)4-5/h2H,3-4H2,1H3/q+1
InChIKeyVLYFWZAJXDSWAU-UHFFFAOYSA-N
MW115.09 g/mol
LogP1.77
Rot. Bonds

About 3-methyl-2,5-dihydrophosphol-1-ium 1-oxide

3-methyl-2,5-dihydrophosphol-1-ium 1-oxide (PubChem CID 67196262) has the molecular formula C5H8OP+ and a molecular weight of 115.09 g/mol. Its IUPAC name is 3-methyl-2,5-dihydrophosphol-1-ium 1-oxide.

Molecular Properties

Compound Name3-methyl-2,5-dihydrophosphol-1-ium 1-oxide
PubChem CID67196262
Molecular FormulaC5H8OP+
Molecular Weight115.09 g/mol
Exact Mass115.03
IUPAC Name3-methyl-2,5-dihydrophosphol-1-ium 1-oxide
SMILESCC1=CC[P+](=O)C1
InChIInChI=1S/C5H8OP/c1-5-2-3-7(6)4-5/h2H,3-4H2,1H3/q+1
InChIKeyVLYFWZAJXDSWAU-UHFFFAOYSA-N
XLogP1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.09
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,5-dihydrophosphol-1-ium 1-oxide?
The IUPAC name of 3-methyl-2,5-dihydrophosphol-1-ium 1-oxide (CID 67196262) is 3-methyl-2,5-dihydrophosphol-1-ium 1-oxide.
What is the SMILES notation for 3-methyl-2,5-dihydrophosphol-1-ium 1-oxide?
The canonical SMILES for 3-methyl-2,5-dihydrophosphol-1-ium 1-oxide is CC1=CC[P+](=O)C1.
What is the InChIKey of 3-methyl-2,5-dihydrophosphol-1-ium 1-oxide?
The InChIKey is VLYFWZAJXDSWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OP/c1-5-2-3-7(6)4-5/h2H,3-4H2,1H3/q+1.
What are the key properties of 3-methyl-2,5-dihydrophosphol-1-ium 1-oxide?
3-methyl-2,5-dihydrophosphol-1-ium 1-oxide has a molecular weight of 115.09 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,5-dihydrophosphol-1-ium 1-oxide is sourced from PubChem (CID 67196262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).