3-ethynyl-1-methyl-2,5-dihydro-1λ5-phosphole 1-oxide

C7H9OP — CID 89446492

IUPAC3-ethynyl-1-methyl-2,5-dihydro-1λ5-phosphole 1-oxide
SMILESC#CC1=CCP(C)(=O)C1
InChIInChI=1S/C7H9OP/c1-3-7-4-5-9(2,8)6-7/h1,4H,5-6H2,2H3
InChIKeyOEGXHKMYDXUBRR-UHFFFAOYSA-N
MW140.12 g/mol
LogP1.55
Rot. Bonds

About 3-ethynyl-1-methyl-2,5-dihydro-1λ5-phosphole 1-oxide

3-ethynyl-1-methyl-2,5-dihydro-1λ5-phosphole 1-oxide (PubChem CID 89446492) has the molecular formula C7H9OP and a molecular weight of 140.12 g/mol. Its IUPAC name is 3-ethynyl-1-methyl-2,5-dihydro-1λ5-phosphole 1-oxide.

Molecular Properties

Compound Name3-ethynyl-1-methyl-2,5-dihydro-1λ5-phosphole 1-oxide
PubChem CID89446492
Molecular FormulaC7H9OP
Molecular Weight140.12 g/mol
Exact Mass140.04
IUPAC Name3-ethynyl-1-methyl-2,5-dihydro-1λ5-phosphole 1-oxide
SMILESC#CC1=CCP(C)(=O)C1
InChIInChI=1S/C7H9OP/c1-3-7-4-5-9(2,8)6-7/h1,4H,5-6H2,2H3
InChIKeyOEGXHKMYDXUBRR-UHFFFAOYSA-N
XLogP1.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.12
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-methyl-2,5-dihydro-1λ5-phosphole 1-oxide?
The IUPAC name of 3-ethynyl-1-methyl-2,5-dihydro-1λ5-phosphole 1-oxide (CID 89446492) is 3-ethynyl-1-methyl-2,5-dihydro-1λ5-phosphole 1-oxide.
What is the SMILES notation for 3-ethynyl-1-methyl-2,5-dihydro-1λ5-phosphole 1-oxide?
The canonical SMILES for 3-ethynyl-1-methyl-2,5-dihydro-1λ5-phosphole 1-oxide is C#CC1=CCP(C)(=O)C1.
What is the InChIKey of 3-ethynyl-1-methyl-2,5-dihydro-1λ5-phosphole 1-oxide?
The InChIKey is OEGXHKMYDXUBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9OP/c1-3-7-4-5-9(2,8)6-7/h1,4H,5-6H2,2H3.
What are the key properties of 3-ethynyl-1-methyl-2,5-dihydro-1λ5-phosphole 1-oxide?
3-ethynyl-1-methyl-2,5-dihydro-1λ5-phosphole 1-oxide has a molecular weight of 140.12 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-methyl-2,5-dihydro-1λ5-phosphole 1-oxide is sourced from PubChem (CID 89446492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).