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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Related Compounds

4-ethynyl-N,N,1-trimethyl-2-oxo-5H-1,2λ5-azaphosphol-2-amine
CID 89446295
3-ethynyl-1-methylsulfanyl-2,5-dihydro-1λ5-phosphole 1-oxide
CID 89446564
1,4-diethynylcyclohexa-1,4-diene
CID 45079123
4-ethynyl-1,3-dimethylimidazol-2-one
CID 88890200
5-ethynyl-4-fluoro-2-methoxy-1,2λ5-oxaphospholane 2-oxide
CID 89446117
methyl 5-ethynyl-1-methylpyrrole-2-carboxylate
CID 139401606
prop-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 2229
1,10-bis(2-methoxyethyl)-4,7,13,16-tetrakis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 132838608
6-ethynyl-2-methoxy-5-methyl-1,2λ5-oxaphosphinane 2-oxide
CID 88889891
6-ethynyl-2-methoxy-3,6-dihydro-1,2λ5-oxaphosphinine 2-oxide
CID 89446463
4,5-diethynyl-1,2-dimethyl-1,2λ5-azaphospholidine 2-oxide
CID 88890084
3-ethynyl-1,5-dimethyl-2,3-dihydro-1λ5-phosphole 1-oxide
CID 88889870

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).