4-ethynyl-N,N,1-trimethyl-2-oxo-5H-1,2λ5-azaphosphol-2-amine

C8H13N2OP — CID 89446295

IUPAC4-ethynyl-N,N,1-trimethyl-2-oxo-5H-1,2λ5-azaphosphol-2-amine
SMILESC#CC1=CP(=O)(N(C)C)N(C)C1
InChIInChI=1S/C8H13N2OP/c1-5-8-6-10(4)12(11,7-8)9(2)3/h1,7H,6H2,2-4H3
InChIKeyLZBSHUOEKDMBBV-UHFFFAOYSA-N
MW184.18 g/mol
LogP1.20
Rot. Bonds1

About 4-ethynyl-N,N,1-trimethyl-2-oxo-5H-1,2λ5-azaphosphol-2-amine

4-ethynyl-N,N,1-trimethyl-2-oxo-5H-1,2λ5-azaphosphol-2-amine (PubChem CID 89446295) has the molecular formula C8H13N2OP and a molecular weight of 184.18 g/mol. Its IUPAC name is 4-ethynyl-N,N,1-trimethyl-2-oxo-5H-1,2λ5-azaphosphol-2-amine.

Molecular Properties

Compound Name4-ethynyl-N,N,1-trimethyl-2-oxo-5H-1,2λ5-azaphosphol-2-amine
PubChem CID89446295
Molecular FormulaC8H13N2OP
Molecular Weight184.18 g/mol
Exact Mass184.08
IUPAC Name4-ethynyl-N,N,1-trimethyl-2-oxo-5H-1,2λ5-azaphosphol-2-amine
SMILESC#CC1=CP(=O)(N(C)C)N(C)C1
InChIInChI=1S/C8H13N2OP/c1-5-8-6-10(4)12(11,7-8)9(2)3/h1,7H,6H2,2-4H3
InChIKeyLZBSHUOEKDMBBV-UHFFFAOYSA-N
XLogP1.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.18
LogP ≤ 51.20
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-N,N,1-trimethyl-2-oxo-5H-1,2λ5-azaphosphol-2-amine?
The IUPAC name of 4-ethynyl-N,N,1-trimethyl-2-oxo-5H-1,2λ5-azaphosphol-2-amine (CID 89446295) is 4-ethynyl-N,N,1-trimethyl-2-oxo-5H-1,2λ5-azaphosphol-2-amine.
What is the SMILES notation for 4-ethynyl-N,N,1-trimethyl-2-oxo-5H-1,2λ5-azaphosphol-2-amine?
The canonical SMILES for 4-ethynyl-N,N,1-trimethyl-2-oxo-5H-1,2λ5-azaphosphol-2-amine is C#CC1=CP(=O)(N(C)C)N(C)C1.
What is the InChIKey of 4-ethynyl-N,N,1-trimethyl-2-oxo-5H-1,2λ5-azaphosphol-2-amine?
The InChIKey is LZBSHUOEKDMBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2OP/c1-5-8-6-10(4)12(11,7-8)9(2)3/h1,7H,6H2,2-4H3.
What are the key properties of 4-ethynyl-N,N,1-trimethyl-2-oxo-5H-1,2λ5-azaphosphol-2-amine?
4-ethynyl-N,N,1-trimethyl-2-oxo-5H-1,2λ5-azaphosphol-2-amine has a molecular weight of 184.18 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-N,N,1-trimethyl-2-oxo-5H-1,2λ5-azaphosphol-2-amine is sourced from PubChem (CID 89446295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).