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

C10H13NO5P+ — CID 173274217

IUPAC2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium
SMILESO=[N+]([O-])c1ccc(C[P+]2(O)OCCCO2)cc1
InChIInChI=1S/C10H13NO5P/c12-11(13)10-4-2-9(3-5-10)8-17(14)15-6-1-7-16-17/h2-5,14H,1,6-8H2/q+1
InChIKeyVFXWHBXKRJKSLD-UHFFFAOYSA-N
MW258.19 g/mol
LogP2.29
Rot. Bonds3

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

2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium (PubChem CID 173274217) has the molecular formula C10H13NO5P+ and a molecular weight of 258.19 g/mol. Its IUPAC name is 2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium.

Molecular Properties

Compound Name2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium
PubChem CID173274217
Molecular FormulaC10H13NO5P+
Molecular Weight258.19 g/mol
Exact Mass258.05
IUPAC Name2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium
SMILESO=[N+]([O-])c1ccc(C[P+]2(O)OCCCO2)cc1
InChIInChI=1S/C10H13NO5P/c12-11(13)10-4-2-9(3-5-10)8-17(14)15-6-1-7-16-17/h2-5,14H,1,6-8H2/q+1
InChIKeyVFXWHBXKRJKSLD-UHFFFAOYSA-N
XLogP2.29
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 52.29
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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium?
The IUPAC name of 2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium (CID 173274217) is 2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium.
What is the SMILES notation for 2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium?
The canonical SMILES for 2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium is O=[N+]([O-])c1ccc(C[P+]2(O)OCCCO2)cc1.
What is the InChIKey of 2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium?
The InChIKey is VFXWHBXKRJKSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5P/c12-11(13)10-4-2-9(3-5-10)8-17(14)15-6-1-7-16-17/h2-5,14H,1,6-8H2/q+1.
What are the key properties of 2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium?
2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium has a molecular weight of 258.19 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium is sourced from PubChem (CID 173274217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).