diethoxyphosphoryl-(2-nitrophenyl)methanol

C11H16NO6P — CID 4557371

IUPACdiethoxyphosphoryl-(2-nitrophenyl)methanol
SMILESCCOP(=O)(OCC)C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16NO6P/c1-3-17-19(16,18-4-2)11(13)9-7-5-6-8-10(9)12(14)15/h5-8,11,13H,3-4H2,1-2H3
InChIKeyNEMXVNVFPBWXGF-UHFFFAOYSA-N
MW289.22 g/mol
LogP2.85
Rot. Bonds7

About diethoxyphosphoryl-(2-nitrophenyl)methanol

diethoxyphosphoryl-(2-nitrophenyl)methanol (PubChem CID 4557371) has the molecular formula C11H16NO6P and a molecular weight of 289.22 g/mol. Its IUPAC name is diethoxyphosphoryl-(2-nitrophenyl)methanol.

Molecular Properties

Compound Namediethoxyphosphoryl-(2-nitrophenyl)methanol
PubChem CID4557371
Molecular FormulaC11H16NO6P
Molecular Weight289.22 g/mol
Exact Mass289.07
IUPAC Namediethoxyphosphoryl-(2-nitrophenyl)methanol
SMILESCCOP(=O)(OCC)C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16NO6P/c1-3-17-19(16,18-4-2)11(13)9-7-5-6-8-10(9)12(14)15/h5-8,11,13H,3-4H2,1-2H3
InChIKeyNEMXVNVFPBWXGF-UHFFFAOYSA-N
XLogP2.85
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 diethoxyphosphoryl-(2-nitrophenyl)methanol?
The IUPAC name of diethoxyphosphoryl-(2-nitrophenyl)methanol (CID 4557371) is diethoxyphosphoryl-(2-nitrophenyl)methanol.
What is the SMILES notation for diethoxyphosphoryl-(2-nitrophenyl)methanol?
The canonical SMILES for diethoxyphosphoryl-(2-nitrophenyl)methanol is CCOP(=O)(OCC)C(O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of diethoxyphosphoryl-(2-nitrophenyl)methanol?
The InChIKey is NEMXVNVFPBWXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO6P/c1-3-17-19(16,18-4-2)11(13)9-7-5-6-8-10(9)12(14)15/h5-8,11,13H,3-4H2,1-2H3.
What are the key properties of diethoxyphosphoryl-(2-nitrophenyl)methanol?
diethoxyphosphoryl-(2-nitrophenyl)methanol has a molecular weight of 289.22 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxyphosphoryl-(2-nitrophenyl)methanol is sourced from PubChem (CID 4557371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).