3,3-dimethyl-2-(4-methylphenyl)-1,4,2λ5-oxazaphosphinane 2-oxide

C12H18NO2P — CID 168665465

IUPAC3,3-dimethyl-2-(4-methylphenyl)-1,4,2λ5-oxazaphosphinane 2-oxide
SMILESCc1ccc(P2(=O)OCCNC2(C)C)cc1
InChIInChI=1S/C12H18NO2P/c1-10-4-6-11(7-5-10)16(14)12(2,3)13-8-9-15-16/h4-7,13H,8-9H2,1-3H3
InChIKeyXAOWZDFDAVYMFW-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.25
Rot. Bonds1

About 3,3-dimethyl-2-(4-methylphenyl)-1,4,2λ5-oxazaphosphinane 2-oxide

3,3-dimethyl-2-(4-methylphenyl)-1,4,2λ5-oxazaphosphinane 2-oxide (PubChem CID 168665465) has the molecular formula C12H18NO2P and a molecular weight of 239.25 g/mol. Its IUPAC name is 3,3-dimethyl-2-(4-methylphenyl)-1,4,2λ5-oxazaphosphinane 2-oxide.

Molecular Properties

Compound Name3,3-dimethyl-2-(4-methylphenyl)-1,4,2λ5-oxazaphosphinane 2-oxide
PubChem CID168665465
Molecular FormulaC12H18NO2P
Molecular Weight239.25 g/mol
Exact Mass239.11
IUPAC Name3,3-dimethyl-2-(4-methylphenyl)-1,4,2λ5-oxazaphosphinane 2-oxide
SMILESCc1ccc(P2(=O)OCCNC2(C)C)cc1
InChIInChI=1S/C12H18NO2P/c1-10-4-6-11(7-5-10)16(14)12(2,3)13-8-9-15-16/h4-7,13H,8-9H2,1-3H3
InChIKeyXAOWZDFDAVYMFW-UHFFFAOYSA-N
XLogP2.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(4-methylphenyl)-1,4,2λ5-oxazaphosphinane 2-oxide?
The IUPAC name of 3,3-dimethyl-2-(4-methylphenyl)-1,4,2λ5-oxazaphosphinane 2-oxide (CID 168665465) is 3,3-dimethyl-2-(4-methylphenyl)-1,4,2λ5-oxazaphosphinane 2-oxide.
What is the SMILES notation for 3,3-dimethyl-2-(4-methylphenyl)-1,4,2λ5-oxazaphosphinane 2-oxide?
The canonical SMILES for 3,3-dimethyl-2-(4-methylphenyl)-1,4,2λ5-oxazaphosphinane 2-oxide is Cc1ccc(P2(=O)OCCNC2(C)C)cc1.
What is the InChIKey of 3,3-dimethyl-2-(4-methylphenyl)-1,4,2λ5-oxazaphosphinane 2-oxide?
The InChIKey is XAOWZDFDAVYMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO2P/c1-10-4-6-11(7-5-10)16(14)12(2,3)13-8-9-15-16/h4-7,13H,8-9H2,1-3H3.
What are the key properties of 3,3-dimethyl-2-(4-methylphenyl)-1,4,2λ5-oxazaphosphinane 2-oxide?
3,3-dimethyl-2-(4-methylphenyl)-1,4,2λ5-oxazaphosphinane 2-oxide has a molecular weight of 239.25 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(4-methylphenyl)-1,4,2λ5-oxazaphosphinane 2-oxide is sourced from PubChem (CID 168665465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).