4-chloro-1-ethoxy-5-methyl-2H-1λ5-phosphinine 1-oxide

C8H12ClO2P — CID 11106545

IUPAC4-chloro-1-ethoxy-5-methyl-2H-1λ5-phosphinine 1-oxide
SMILESCCOP1(=O)C=C(C)C(Cl)=CC1
InChIInChI=1S/C8H12ClO2P/c1-3-11-12(10)5-4-8(9)7(2)6-12/h4,6H,3,5H2,1-2H3
InChIKeyVUOCWIHFCAQJKL-UHFFFAOYSA-N
MW206.61 g/mol
LogP3.34
Rot. Bonds2

About 4-chloro-1-ethoxy-5-methyl-2H-1λ5-phosphinine 1-oxide

4-chloro-1-ethoxy-5-methyl-2H-1λ5-phosphinine 1-oxide (PubChem CID 11106545) has the molecular formula C8H12ClO2P and a molecular weight of 206.61 g/mol. Its IUPAC name is 4-chloro-1-ethoxy-5-methyl-2H-1λ5-phosphinine 1-oxide.

Molecular Properties

Compound Name4-chloro-1-ethoxy-5-methyl-2H-1λ5-phosphinine 1-oxide
PubChem CID11106545
Molecular FormulaC8H12ClO2P
Molecular Weight206.61 g/mol
Exact Mass206.03
IUPAC Name4-chloro-1-ethoxy-5-methyl-2H-1λ5-phosphinine 1-oxide
SMILESCCOP1(=O)C=C(C)C(Cl)=CC1
InChIInChI=1S/C8H12ClO2P/c1-3-11-12(10)5-4-8(9)7(2)6-12/h4,6H,3,5H2,1-2H3
InChIKeyVUOCWIHFCAQJKL-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.61
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-1-ethoxy-5-methyl-2H-1λ5-phosphinine 1-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

4,5-Dichloro-1-methoxy-3,6-dimethyl-phosphepine 1-oxide
CID 13811069
4-chloro-1-ethoxy-3,5-dimethyl-2H-1lambda5-phosphinine 1-oxide
CID 372643
4-chloro-3,5-dimethyl-1-propoxy-2H-1lambda5-phosphinine 1-oxide
CID 372644
4-chloro-3,5-dimethyl-1-propan-2-yloxy-2H-1lambda5-phosphinine 1-oxide
CID 374235
4-chloro-1-methoxy-5-methyl-2H-1lambda5-phosphinine 1-oxide
CID 10954405
4-Chloro-1-methoxy-3,5-dimethyl-1,2-dihydro-1lambda~5~-phosphinin-1-one
CID 13811068
4-chloro-1-ethoxy-3-methyl-3,6-dihydro-2H-1lambda5-phosphinine 1-oxide
CID 85766530
(4-Chlorocyclohexa-1,3-dien-1-yl)methyl-diethoxyphosphane
CID 144582180
(3Z)-1-chloro-3-(diethoxyphosphorylmethylidene)cyclohexene
CID 10515790
(3E)-1-chloro-3-(diethoxyphosphorylmethylidene)cyclohexene
CID 10659311
(1Z,3E)-2-chloro-1-dimethoxyphosphoryl-3-ethylpenta-1,3-diene
CID 12644829
(1Z,3E)-2-chloro-1-diethoxyphosphoryl-3-ethylpenta-1,3-diene
CID 12644830

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethoxy-5-methyl-2H-1λ5-phosphinine 1-oxide?
The IUPAC name of 4-chloro-1-ethoxy-5-methyl-2H-1λ5-phosphinine 1-oxide (CID 11106545) is 4-chloro-1-ethoxy-5-methyl-2H-1λ5-phosphinine 1-oxide.
What is the SMILES notation for 4-chloro-1-ethoxy-5-methyl-2H-1λ5-phosphinine 1-oxide?
The canonical SMILES for 4-chloro-1-ethoxy-5-methyl-2H-1λ5-phosphinine 1-oxide is CCOP1(=O)C=C(C)C(Cl)=CC1.
What is the InChIKey of 4-chloro-1-ethoxy-5-methyl-2H-1λ5-phosphinine 1-oxide?
The InChIKey is VUOCWIHFCAQJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClO2P/c1-3-11-12(10)5-4-8(9)7(2)6-12/h4,6H,3,5H2,1-2H3.
What are the key properties of 4-chloro-1-ethoxy-5-methyl-2H-1λ5-phosphinine 1-oxide?
4-chloro-1-ethoxy-5-methyl-2H-1λ5-phosphinine 1-oxide has a molecular weight of 206.61 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethoxy-5-methyl-2H-1λ5-phosphinine 1-oxide is sourced from PubChem (CID 11106545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).