diethyl (4-nitrophenyl) phosphate

C10H14NO6P — CID 9395

💊View drug profile → paraoxon
IUPACdiethyl (4-nitrophenyl) phosphate
SMILESCCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
InChIKeyWYMSBXTXOHUIGT-UHFFFAOYSA-N
MW275.20 g/mol
LogP3.15
Rot. Bonds7

About diethyl (4-nitrophenyl) phosphate

diethyl (4-nitrophenyl) phosphate (PubChem CID 9395) has the molecular formula C10H14NO6P and a molecular weight of 275.20 g/mol. Its IUPAC name is diethyl (4-nitrophenyl) phosphate.

Molecular Properties

Compound Namediethyl (4-nitrophenyl) phosphate
PubChem CID9395
Molecular FormulaC10H14NO6P
Molecular Weight275.20 g/mol
Exact Mass275.06
IUPAC Namediethyl (4-nitrophenyl) phosphate
SMILESCCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
InChIKeyWYMSBXTXOHUIGT-UHFFFAOYSA-N
XLogP3.15
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 53.15
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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Related Compounds

Parathion
CID 991
Methyl Parathion
CID 4130
Ethyl p-nitrophenyl benzenethiophosphonate
CID 16421
Fenitrothion
CID 31200
Fenitrooxon
CID 16738
Chlorthion
CID 10372
Paraoxon methyl
CID 13708
4-Nitrophenyl Phosphate
CID 378
Bis(p-nitrophenyl) phosphate
CID 255
p-nitrophenol sodium salt
CID 13214
Sulfuric acid, mono(4-nitrophenyl) ester, potassium salt (1:1)
CID 80348
Phosphonothioic acid, methyl-, O-(4-nitrophenyl) O-phenyl ester
CID 17571

Frequently Asked Questions

What is the IUPAC name of diethyl (4-nitrophenyl) phosphate?
The IUPAC name of diethyl (4-nitrophenyl) phosphate (CID 9395) is diethyl (4-nitrophenyl) phosphate.
What is the SMILES notation for diethyl (4-nitrophenyl) phosphate?
The canonical SMILES for diethyl (4-nitrophenyl) phosphate is CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of diethyl (4-nitrophenyl) phosphate?
The InChIKey is WYMSBXTXOHUIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3.
What are the key properties of diethyl (4-nitrophenyl) phosphate?
diethyl (4-nitrophenyl) phosphate has a molecular weight of 275.20 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4-nitrophenyl) phosphate is sourced from PubChem (CID 9395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).