4-ethynyl-2-methoxy-1-methyl-5H-1,2λ5-azaphosphole 2-oxide

C7H10NO2P — CID 88890199

IUPAC4-ethynyl-2-methoxy-1-methyl-5H-1,2λ5-azaphosphole 2-oxide
SMILESC#CC1=CP(=O)(OC)N(C)C1
InChIInChI=1S/C7H10NO2P/c1-4-7-5-8(2)11(9,6-7)10-3/h1,6H,5H2,2-3H3
InChIKeyQQFGEXPBWWGRPE-UHFFFAOYSA-N
MW171.14 g/mol
LogP1.29
Rot. Bonds1

About 4-ethynyl-2-methoxy-1-methyl-5H-1,2λ5-azaphosphole 2-oxide

4-ethynyl-2-methoxy-1-methyl-5H-1,2λ5-azaphosphole 2-oxide (PubChem CID 88890199) has the molecular formula C7H10NO2P and a molecular weight of 171.14 g/mol. Its IUPAC name is 4-ethynyl-2-methoxy-1-methyl-5H-1,2λ5-azaphosphole 2-oxide.

Molecular Properties

Compound Name4-ethynyl-2-methoxy-1-methyl-5H-1,2λ5-azaphosphole 2-oxide
PubChem CID88890199
Molecular FormulaC7H10NO2P
Molecular Weight171.14 g/mol
Exact Mass171.04
IUPAC Name4-ethynyl-2-methoxy-1-methyl-5H-1,2λ5-azaphosphole 2-oxide
SMILESC#CC1=CP(=O)(OC)N(C)C1
InChIInChI=1S/C7H10NO2P/c1-4-7-5-8(2)11(9,6-7)10-3/h1,6H,5H2,2-3H3
InChIKeyQQFGEXPBWWGRPE-UHFFFAOYSA-N
XLogP1.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.14
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-2-methoxy-1-methyl-5H-1,2λ5-azaphosphole 2-oxide?
The IUPAC name of 4-ethynyl-2-methoxy-1-methyl-5H-1,2λ5-azaphosphole 2-oxide (CID 88890199) is 4-ethynyl-2-methoxy-1-methyl-5H-1,2λ5-azaphosphole 2-oxide.
What is the SMILES notation for 4-ethynyl-2-methoxy-1-methyl-5H-1,2λ5-azaphosphole 2-oxide?
The canonical SMILES for 4-ethynyl-2-methoxy-1-methyl-5H-1,2λ5-azaphosphole 2-oxide is C#CC1=CP(=O)(OC)N(C)C1.
What is the InChIKey of 4-ethynyl-2-methoxy-1-methyl-5H-1,2λ5-azaphosphole 2-oxide?
The InChIKey is QQFGEXPBWWGRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10NO2P/c1-4-7-5-8(2)11(9,6-7)10-3/h1,6H,5H2,2-3H3.
What are the key properties of 4-ethynyl-2-methoxy-1-methyl-5H-1,2λ5-azaphosphole 2-oxide?
4-ethynyl-2-methoxy-1-methyl-5H-1,2λ5-azaphosphole 2-oxide has a molecular weight of 171.14 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methoxy-1-methyl-5H-1,2λ5-azaphosphole 2-oxide is sourced from PubChem (CID 88890199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).