5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-amine

C7H12NO3P — CID 89446433

IUPAC5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-amine
SMILESC#CC1COP(=O)(N(C)C)OC1
InChIInChI=1S/C7H12NO3P/c1-4-7-5-10-12(9,8(2)3)11-6-7/h1,7H,5-6H2,2-3H3
InChIKeyMPYFJWASHVUPEY-UHFFFAOYSA-N
MW189.15 g/mol
LogP0.95
Rot. Bonds1

About 5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-amine

5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-amine (PubChem CID 89446433) has the molecular formula C7H12NO3P and a molecular weight of 189.15 g/mol. Its IUPAC name is 5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-amine.

Molecular Properties

Compound Name5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-amine
PubChem CID89446433
Molecular FormulaC7H12NO3P
Molecular Weight189.15 g/mol
Exact Mass189.06
IUPAC Name5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-amine
SMILESC#CC1COP(=O)(N(C)C)OC1
InChIInChI=1S/C7H12NO3P/c1-4-7-5-10-12(9,8(2)3)11-6-7/h1,7H,5-6H2,2-3H3
InChIKeyMPYFJWASHVUPEY-UHFFFAOYSA-N
XLogP0.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.15
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-amine?
The IUPAC name of 5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-amine (CID 89446433) is 5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-amine.
What is the SMILES notation for 5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-amine?
The canonical SMILES for 5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-amine is C#CC1COP(=O)(N(C)C)OC1.
What is the InChIKey of 5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-amine?
The InChIKey is MPYFJWASHVUPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NO3P/c1-4-7-5-10-12(9,8(2)3)11-6-7/h1,7H,5-6H2,2-3H3.
What are the key properties of 5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-amine?
5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-amine has a molecular weight of 189.15 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-N,N-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-amine is sourced from PubChem (CID 89446433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).