4-ethynyl-1,2-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide

C8H11OP — CID 89446382

IUPAC4-ethynyl-1,2-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide
SMILESC#CC1=CC(C)P(C)(=O)C1
InChIInChI=1S/C8H11OP/c1-4-8-5-7(2)10(3,9)6-8/h1,5,7H,6H2,2-3H3
InChIKeyFCYKVJKOYAOCCD-UHFFFAOYSA-N
MW154.15 g/mol
LogP1.94
Rot. Bonds

About 4-ethynyl-1,2-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide

4-ethynyl-1,2-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide (PubChem CID 89446382) has the molecular formula C8H11OP and a molecular weight of 154.15 g/mol. Its IUPAC name is 4-ethynyl-1,2-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide.

Molecular Properties

Compound Name4-ethynyl-1,2-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide
PubChem CID89446382
Molecular FormulaC8H11OP
Molecular Weight154.15 g/mol
Exact Mass154.05
IUPAC Name4-ethynyl-1,2-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide
SMILESC#CC1=CC(C)P(C)(=O)C1
InChIInChI=1S/C8H11OP/c1-4-8-5-7(2)10(3,9)6-8/h1,5,7H,6H2,2-3H3
InChIKeyFCYKVJKOYAOCCD-UHFFFAOYSA-N
XLogP1.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.15
LogP ≤ 51.94
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 4-ethynyl-1,2-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide?
The IUPAC name of 4-ethynyl-1,2-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide (CID 89446382) is 4-ethynyl-1,2-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide.
What is the SMILES notation for 4-ethynyl-1,2-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide?
The canonical SMILES for 4-ethynyl-1,2-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide is C#CC1=CC(C)P(C)(=O)C1.
What is the InChIKey of 4-ethynyl-1,2-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide?
The InChIKey is FCYKVJKOYAOCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11OP/c1-4-8-5-7(2)10(3,9)6-8/h1,5,7H,6H2,2-3H3.
What are the key properties of 4-ethynyl-1,2-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide?
4-ethynyl-1,2-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide has a molecular weight of 154.15 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1,2-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide is sourced from PubChem (CID 89446382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).