4,5-diethynyl-1,2-dimethyl-1,2λ5-azaphospholidine 2-oxide

C9H12NOP — CID 88890084

IUPAC4,5-diethynyl-1,2-dimethyl-1,2λ5-azaphospholidine 2-oxide
SMILESC#CC1CP(C)(=O)N(C)C1C#C
InChIInChI=1S/C9H12NOP/c1-5-8-7-12(4,11)10(3)9(8)6-2/h1-2,8-9H,7H2,3-4H3
InChIKeyOPQWMRLLXGBTJU-UHFFFAOYSA-N
MW181.17 g/mol
LogP1.09
Rot. Bonds

About 4,5-diethynyl-1,2-dimethyl-1,2λ5-azaphospholidine 2-oxide

4,5-diethynyl-1,2-dimethyl-1,2λ5-azaphospholidine 2-oxide (PubChem CID 88890084) has the molecular formula C9H12NOP and a molecular weight of 181.17 g/mol. Its IUPAC name is 4,5-diethynyl-1,2-dimethyl-1,2λ5-azaphospholidine 2-oxide.

Molecular Properties

Compound Name4,5-diethynyl-1,2-dimethyl-1,2λ5-azaphospholidine 2-oxide
PubChem CID88890084
Molecular FormulaC9H12NOP
Molecular Weight181.17 g/mol
Exact Mass181.07
IUPAC Name4,5-diethynyl-1,2-dimethyl-1,2λ5-azaphospholidine 2-oxide
SMILESC#CC1CP(C)(=O)N(C)C1C#C
InChIInChI=1S/C9H12NOP/c1-5-8-7-12(4,11)10(3)9(8)6-2/h1-2,8-9H,7H2,3-4H3
InChIKeyOPQWMRLLXGBTJU-UHFFFAOYSA-N
XLogP1.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 51.09
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 4,5-diethynyl-1,2-dimethyl-1,2λ5-azaphospholidine 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

Related Compounds

3-ethyl-4-ethynyl-1-methyl-1λ5-phospholane 1-oxide
CID 88890156
3,4-diethynyl-N,N-dimethyl-1-oxo-1λ5-phospholan-1-amine
CID 89446688
3-ethynyl-1-methyl-4-(trifluoromethyl)-1λ5-phospholane 1-oxide
CID 89442035
3-ethynyl-1-methyl-1λ5-phospholane 1-oxide
CID 89445711
5-ethynyl-1,2-dimethyl-2-sulfanylidene-1,2λ5-azaphospholidine
CID 89445736
6-ethynyl-1-methyl-2-methylsulfanyl-1,2λ5-azaphosphinane 2-oxide
CID 89445906
3-ethynyl-1,5-dimethyl-2,3-dihydro-1λ5-phosphole 1-oxide
CID 88889870
4,5-diethynyl-2-methyl-1,3,2λ5-dithiaphospholane 2-oxide
CID 89446623
3,4-diethynyl-2,5-dimethyl-1-sulfanylidene-1,2,5-thiadiazolidine
CID 89446632
(1R)-1-ethynyl-2-methylcyclohexane
CID 145137391
2-butyl-3-ethynyl-1,4-dimethylpiperazine
CID 123694542
5-ethynyl-2-methoxy-1-methyl-1,2λ5-azaphosphinane 2-oxide
CID 88889664

Frequently Asked Questions

What is the IUPAC name of 4,5-diethynyl-1,2-dimethyl-1,2λ5-azaphospholidine 2-oxide?
The IUPAC name of 4,5-diethynyl-1,2-dimethyl-1,2λ5-azaphospholidine 2-oxide (CID 88890084) is 4,5-diethynyl-1,2-dimethyl-1,2λ5-azaphospholidine 2-oxide.
What is the SMILES notation for 4,5-diethynyl-1,2-dimethyl-1,2λ5-azaphospholidine 2-oxide?
The canonical SMILES for 4,5-diethynyl-1,2-dimethyl-1,2λ5-azaphospholidine 2-oxide is C#CC1CP(C)(=O)N(C)C1C#C.
What is the InChIKey of 4,5-diethynyl-1,2-dimethyl-1,2λ5-azaphospholidine 2-oxide?
The InChIKey is OPQWMRLLXGBTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NOP/c1-5-8-7-12(4,11)10(3)9(8)6-2/h1-2,8-9H,7H2,3-4H3.
What are the key properties of 4,5-diethynyl-1,2-dimethyl-1,2λ5-azaphospholidine 2-oxide?
4,5-diethynyl-1,2-dimethyl-1,2λ5-azaphospholidine 2-oxide has a molecular weight of 181.17 g/mol, XLogP of 1.09, 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-dimethyl-1,2λ5-azaphospholidine 2-oxide is sourced from PubChem (CID 88890084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).