4-ethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide

C7H13N2OP — CID 89442142

IUPAC4-ethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide
SMILESC#CC1CN(C)P(C)(=O)N1C
InChIInChI=1S/C7H13N2OP/c1-5-7-6-8(2)11(4,10)9(7)3/h1,7H,6H2,2-4H3
InChIKeyMVWFEFWJIHIJQE-UHFFFAOYSA-N
MW172.17 g/mol
LogP0.69
Rot. Bonds

About 4-ethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide

4-ethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide (PubChem CID 89442142) has the molecular formula C7H13N2OP and a molecular weight of 172.17 g/mol. Its IUPAC name is 4-ethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide.

Molecular Properties

Compound Name4-ethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide
PubChem CID89442142
Molecular FormulaC7H13N2OP
Molecular Weight172.17 g/mol
Exact Mass172.08
IUPAC Name4-ethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide
SMILESC#CC1CN(C)P(C)(=O)N1C
InChIInChI=1S/C7H13N2OP/c1-5-7-6-8(2)11(4,10)9(7)3/h1,7H,6H2,2-4H3
InChIKeyMVWFEFWJIHIJQE-UHFFFAOYSA-N
XLogP0.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.17
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'}

Analyze 4-ethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide?
The IUPAC name of 4-ethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide (CID 89442142) is 4-ethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide.
What is the SMILES notation for 4-ethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide?
The canonical SMILES for 4-ethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide is C#CC1CN(C)P(C)(=O)N1C.
What is the InChIKey of 4-ethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide?
The InChIKey is MVWFEFWJIHIJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2OP/c1-5-7-6-8(2)11(4,10)9(7)3/h1,7H,6H2,2-4H3.
What are the key properties of 4-ethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide?
4-ethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide has a molecular weight of 172.17 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-ethynyl-1,2,3-trimethyl-1,3,2λ5-diazaphospholidine 2-oxide is sourced from PubChem (CID 89442142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).