4,5-diethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide

C9H13N2OP — CID 89446407

IUPAC4,5-diethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide
SMILESC#CC1C(C#C)N(C)P(C)(=O)N1C
InChIInChI=1S/C9H13N2OP/c1-6-8-9(7-2)11(4)13(5,12)10(8)3/h1-2,8-9H,3-5H3
InChIKeyXSXBKQUOSWEKOU-UHFFFAOYSA-N
MW196.19 g/mol
LogP0.69
Rot. Bonds

About 4,5-diethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide

4,5-diethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide (PubChem CID 89446407) has the molecular formula C9H13N2OP and a molecular weight of 196.19 g/mol. Its IUPAC name is 4,5-diethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide.

Molecular Properties

Compound Name4,5-diethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide
PubChem CID89446407
Molecular FormulaC9H13N2OP
Molecular Weight196.19 g/mol
Exact Mass196.08
IUPAC Name4,5-diethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide
SMILESC#CC1C(C#C)N(C)P(C)(=O)N1C
InChIInChI=1S/C9H13N2OP/c1-6-8-9(7-2)11(4)13(5,12)10(8)3/h1-2,8-9H,3-5H3
InChIKeyXSXBKQUOSWEKOU-UHFFFAOYSA-N
XLogP0.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.19
LogP ≤ 50.69
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 4,5-diethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide?
The IUPAC name of 4,5-diethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide (CID 89446407) is 4,5-diethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide.
What is the SMILES notation for 4,5-diethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide?
The canonical SMILES for 4,5-diethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide is C#CC1C(C#C)N(C)P(C)(=O)N1C.
What is the InChIKey of 4,5-diethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide?
The InChIKey is XSXBKQUOSWEKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N2OP/c1-6-8-9(7-2)11(4)13(5,12)10(8)3/h1-2,8-9H,3-5H3.
What are the key properties of 4,5-diethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide?
4,5-diethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide has a molecular weight of 196.19 g/mol, XLogP of 0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide is sourced from PubChem (CID 89446407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).