1-ethoxy-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide

C7H13O2P — CID 12753821

IUPAC1-ethoxy-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide
SMILESCCOP1(=O)CC=C(C)C1
InChIInChI=1S/C7H13O2P/c1-3-9-10(8)5-4-7(2)6-10/h4H,3,5-6H2,1-2H3
InChIKeyNIGVYSFNBDESKW-UHFFFAOYSA-N
MW160.15 g/mol
LogP2.26
Rot. Bonds2

About 1-ethoxy-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide

1-ethoxy-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide (PubChem CID 12753821) has the molecular formula C7H13O2P and a molecular weight of 160.15 g/mol. Its IUPAC name is 1-ethoxy-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide.

Molecular Properties

Compound Name1-ethoxy-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide
PubChem CID12753821
Molecular FormulaC7H13O2P
Molecular Weight160.15 g/mol
Exact Mass160.07
IUPAC Name1-ethoxy-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide
SMILESCCOP1(=O)CC=C(C)C1
InChIInChI=1S/C7H13O2P/c1-3-9-10(8)5-4-7(2)6-10/h4H,3,5-6H2,1-2H3
InChIKeyNIGVYSFNBDESKW-UHFFFAOYSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.15
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide?
The IUPAC name of 1-ethoxy-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide (CID 12753821) is 1-ethoxy-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide.
What is the SMILES notation for 1-ethoxy-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide?
The canonical SMILES for 1-ethoxy-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide is CCOP1(=O)CC=C(C)C1.
What is the InChIKey of 1-ethoxy-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide?
The InChIKey is NIGVYSFNBDESKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O2P/c1-3-9-10(8)5-4-7(2)6-10/h4H,3,5-6H2,1-2H3.
What are the key properties of 1-ethoxy-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide?
1-ethoxy-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide has a molecular weight of 160.15 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide is sourced from PubChem (CID 12753821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).