1,4-dichloro-3,5-dimethyl-2H-1λ5-phosphinine 1-oxide

C7H9Cl2OP — CID 10104575

IUPAC1,4-dichloro-3,5-dimethyl-2H-1λ5-phosphinine 1-oxide
SMILESCC1=CP(=O)(Cl)CC(C)=C1Cl
InChIInChI=1S/C7H9Cl2OP/c1-5-3-11(9,10)4-6(2)7(5)8/h3H,4H2,1-2H3
InChIKeyOXJDKJAIZHEEKQ-UHFFFAOYSA-N
MW211.03 g/mol
LogP3.93
Rot. Bonds

About 1,4-dichloro-3,5-dimethyl-2H-1λ5-phosphinine 1-oxide

1,4-dichloro-3,5-dimethyl-2H-1λ5-phosphinine 1-oxide (PubChem CID 10104575) has the molecular formula C7H9Cl2OP and a molecular weight of 211.03 g/mol. Its IUPAC name is 1,4-dichloro-3,5-dimethyl-2H-1λ5-phosphinine 1-oxide.

Molecular Properties

Compound Name1,4-dichloro-3,5-dimethyl-2H-1λ5-phosphinine 1-oxide
PubChem CID10104575
Molecular FormulaC7H9Cl2OP
Molecular Weight211.03 g/mol
Exact Mass209.98
IUPAC Name1,4-dichloro-3,5-dimethyl-2H-1λ5-phosphinine 1-oxide
SMILESCC1=CP(=O)(Cl)CC(C)=C1Cl
InChIInChI=1S/C7H9Cl2OP/c1-5-3-11(9,10)4-6(2)7(5)8/h3H,4H2,1-2H3
InChIKeyOXJDKJAIZHEEKQ-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.03
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-3,5-dimethyl-2H-1λ5-phosphinine 1-oxide?
The IUPAC name of 1,4-dichloro-3,5-dimethyl-2H-1λ5-phosphinine 1-oxide (CID 10104575) is 1,4-dichloro-3,5-dimethyl-2H-1λ5-phosphinine 1-oxide.
What is the SMILES notation for 1,4-dichloro-3,5-dimethyl-2H-1λ5-phosphinine 1-oxide?
The canonical SMILES for 1,4-dichloro-3,5-dimethyl-2H-1λ5-phosphinine 1-oxide is CC1=CP(=O)(Cl)CC(C)=C1Cl.
What is the InChIKey of 1,4-dichloro-3,5-dimethyl-2H-1λ5-phosphinine 1-oxide?
The InChIKey is OXJDKJAIZHEEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl2OP/c1-5-3-11(9,10)4-6(2)7(5)8/h3H,4H2,1-2H3.
What are the key properties of 1,4-dichloro-3,5-dimethyl-2H-1λ5-phosphinine 1-oxide?
1,4-dichloro-3,5-dimethyl-2H-1λ5-phosphinine 1-oxide has a molecular weight of 211.03 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-3,5-dimethyl-2H-1λ5-phosphinine 1-oxide is sourced from PubChem (CID 10104575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).