5,5-diethyl-2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium

C14H21NO5P+ — CID 173274219

IUPAC5,5-diethyl-2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium
SMILESCCC1(CC)CO[P+](O)(Cc2ccc([N+](=O)[O-])cc2)OC1
InChIInChI=1S/C14H21NO5P/c1-3-14(4-2)10-19-21(18,20-11-14)9-12-5-7-13(8-6-12)15(16)17/h5-8,18H,3-4,9-11H2,1-2H3/q+1
InChIKeyVWTDFSQVXLXCLC-UHFFFAOYSA-N
MW314.30 g/mol
LogP3.70
Rot. Bonds5

About 5,5-diethyl-2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium

5,5-diethyl-2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium (PubChem CID 173274219) has the molecular formula C14H21NO5P+ and a molecular weight of 314.30 g/mol. Its IUPAC name is 5,5-diethyl-2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium.

Molecular Properties

Compound Name5,5-diethyl-2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium
PubChem CID173274219
Molecular FormulaC14H21NO5P+
Molecular Weight314.30 g/mol
Exact Mass314.12
IUPAC Name5,5-diethyl-2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium
SMILESCCC1(CC)CO[P+](O)(Cc2ccc([N+](=O)[O-])cc2)OC1
InChIInChI=1S/C14H21NO5P/c1-3-14(4-2)10-19-21(18,20-11-14)9-12-5-7-13(8-6-12)15(16)17/h5-8,18H,3-4,9-11H2,1-2H3/q+1
InChIKeyVWTDFSQVXLXCLC-UHFFFAOYSA-N
XLogP3.70
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium
CID 173274217
azane;1-ethyl-4-nitrobenzene
CID 19043225
2-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol
CID 81416095
2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane
CID 14086865
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
ethane;1-nitro-4-propylbenzene
CID 123575523
(2S)-2-[(4-nitrophenyl)methyl]aziridine
CID 89033647
1-adamantyl-[(4-nitrophenyl)methyl]azanium
CID 7302684
1-[(4-nitrophenyl)methyl]azetidin-3-ol
CID 63282077
bis[2-[(1-ethylcyclopropyl)methyl]-4-nitrophenyl] carbonate
CID 162350988
1-ethyl-4-nitrobenzene;tungsten
CID 58858101
[(2R,4R)-4-methyl-2-(4-nitrophenyl)-1,3-oxazolidin-4-yl]methanol
CID 102046369

Frequently Asked Questions

What is the IUPAC name of 5,5-diethyl-2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium?
The IUPAC name of 5,5-diethyl-2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium (CID 173274219) is 5,5-diethyl-2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium.
What is the SMILES notation for 5,5-diethyl-2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium?
The canonical SMILES for 5,5-diethyl-2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium is CCC1(CC)CO[P+](O)(Cc2ccc([N+](=O)[O-])cc2)OC1.
What is the InChIKey of 5,5-diethyl-2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium?
The InChIKey is VWTDFSQVXLXCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5P/c1-3-14(4-2)10-19-21(18,20-11-14)9-12-5-7-13(8-6-12)15(16)17/h5-8,18H,3-4,9-11H2,1-2H3/q+1.
What are the key properties of 5,5-diethyl-2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium?
5,5-diethyl-2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium has a molecular weight of 314.30 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium is sourced from PubChem (CID 173274219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).