diethyl 1-(2-nitrophenyl)ethyl phosphate

C12H18NO6P — CID 10335120

IUPACdiethyl 1-(2-nitrophenyl)ethyl phosphate
SMILESCCOP(=O)(OCC)OC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18NO6P/c1-4-17-20(16,18-5-2)19-10(3)11-8-6-7-9-12(11)13(14)15/h6-10H,4-5H2,1-3H3
InChIKeyITBOHBYLFBJXSV-UHFFFAOYSA-N
MW303.25 g/mol
LogP3.85
Rot. Bonds8

About diethyl 1-(2-nitrophenyl)ethyl phosphate

diethyl 1-(2-nitrophenyl)ethyl phosphate (PubChem CID 10335120) has the molecular formula C12H18NO6P and a molecular weight of 303.25 g/mol. Its IUPAC name is diethyl 1-(2-nitrophenyl)ethyl phosphate.

Molecular Properties

Compound Namediethyl 1-(2-nitrophenyl)ethyl phosphate
PubChem CID10335120
Molecular FormulaC12H18NO6P
Molecular Weight303.25 g/mol
Exact Mass303.09
IUPAC Namediethyl 1-(2-nitrophenyl)ethyl phosphate
SMILESCCOP(=O)(OCC)OC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18NO6P/c1-4-17-20(16,18-5-2)19-10(3)11-8-6-7-9-12(11)13(14)15/h6-10H,4-5H2,1-3H3
InChIKeyITBOHBYLFBJXSV-UHFFFAOYSA-N
XLogP3.85
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 53.85
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 1-(2-nitrophenyl)ethyl phosphate?
The IUPAC name of diethyl 1-(2-nitrophenyl)ethyl phosphate (CID 10335120) is diethyl 1-(2-nitrophenyl)ethyl phosphate.
What is the SMILES notation for diethyl 1-(2-nitrophenyl)ethyl phosphate?
The canonical SMILES for diethyl 1-(2-nitrophenyl)ethyl phosphate is CCOP(=O)(OCC)OC(C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of diethyl 1-(2-nitrophenyl)ethyl phosphate?
The InChIKey is ITBOHBYLFBJXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO6P/c1-4-17-20(16,18-5-2)19-10(3)11-8-6-7-9-12(11)13(14)15/h6-10H,4-5H2,1-3H3.
What are the key properties of diethyl 1-(2-nitrophenyl)ethyl phosphate?
diethyl 1-(2-nitrophenyl)ethyl phosphate has a molecular weight of 303.25 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(2-nitrophenyl)ethyl phosphate is sourced from PubChem (CID 10335120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).