diethyl (2-nitrophenyl)methyl phosphate

C11H16NO6P — CID 22903098

IUPACdiethyl (2-nitrophenyl)methyl phosphate
SMILESCCOP(=O)(OCC)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16NO6P/c1-3-16-19(15,17-4-2)18-9-10-7-5-6-8-11(10)12(13)14/h5-8H,3-4,9H2,1-2H3
InChIKeyPEPMIJGWHHJUQT-UHFFFAOYSA-N
MW289.22 g/mol
LogP3.29
Rot. Bonds8

About diethyl (2-nitrophenyl)methyl phosphate

diethyl (2-nitrophenyl)methyl phosphate (PubChem CID 22903098) has the molecular formula C11H16NO6P and a molecular weight of 289.22 g/mol. Its IUPAC name is diethyl (2-nitrophenyl)methyl phosphate.

Molecular Properties

Compound Namediethyl (2-nitrophenyl)methyl phosphate
PubChem CID22903098
Molecular FormulaC11H16NO6P
Molecular Weight289.22 g/mol
Exact Mass289.07
IUPAC Namediethyl (2-nitrophenyl)methyl phosphate
SMILESCCOP(=O)(OCC)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16NO6P/c1-3-16-19(15,17-4-2)18-9-10-7-5-6-8-11(10)12(13)14/h5-8H,3-4,9H2,1-2H3
InChIKeyPEPMIJGWHHJUQT-UHFFFAOYSA-N
XLogP3.29
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 53.29
H-Bond Donors ≤ 50
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 diethyl (2-nitrophenyl)methyl phosphate?
The IUPAC name of diethyl (2-nitrophenyl)methyl phosphate (CID 22903098) is diethyl (2-nitrophenyl)methyl phosphate.
What is the SMILES notation for diethyl (2-nitrophenyl)methyl phosphate?
The canonical SMILES for diethyl (2-nitrophenyl)methyl phosphate is CCOP(=O)(OCC)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of diethyl (2-nitrophenyl)methyl phosphate?
The InChIKey is PEPMIJGWHHJUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO6P/c1-3-16-19(15,17-4-2)18-9-10-7-5-6-8-11(10)12(13)14/h5-8H,3-4,9H2,1-2H3.
What are the key properties of diethyl (2-nitrophenyl)methyl phosphate?
diethyl (2-nitrophenyl)methyl phosphate has a molecular weight of 289.22 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2-nitrophenyl)methyl phosphate is sourced from PubChem (CID 22903098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).