diethyl [nitro-(4-nitrophenyl)methyl] phosphate

C11H15N2O8P — CID 174788230

IUPACdiethyl [nitro-(4-nitrophenyl)methyl] phosphate
SMILESCCOP(=O)(OCC)OC(c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-]
InChIInChI=1S/C11H15N2O8P/c1-3-19-22(18,20-4-2)21-11(13(16)17)9-5-7-10(8-6-9)12(14)15/h5-8,11H,3-4H2,1-2H3
InChIKeyNSESGWWASFTGQE-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.07
Rot. Bonds9

About diethyl [nitro-(4-nitrophenyl)methyl] phosphate

diethyl [nitro-(4-nitrophenyl)methyl] phosphate (PubChem CID 174788230) has the molecular formula C11H15N2O8P and a molecular weight of 334.22 g/mol. Its IUPAC name is diethyl [nitro-(4-nitrophenyl)methyl] phosphate.

Molecular Properties

Compound Namediethyl [nitro-(4-nitrophenyl)methyl] phosphate
PubChem CID174788230
Molecular FormulaC11H15N2O8P
Molecular Weight334.22 g/mol
Exact Mass334.06
IUPAC Namediethyl [nitro-(4-nitrophenyl)methyl] phosphate
SMILESCCOP(=O)(OCC)OC(c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-]
InChIInChI=1S/C11H15N2O8P/c1-3-19-22(18,20-4-2)21-11(13(16)17)9-5-7-10(8-6-9)12(14)15/h5-8,11H,3-4H2,1-2H3
InChIKeyNSESGWWASFTGQE-UHFFFAOYSA-N
XLogP3.07
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine
CID 72780939
[diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate
CID 11427518
ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid
CID 57349003
1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene
CID 156816877
(E)-4-diethoxyphosphoryl-1-(4-nitrophenyl)but-3-en-1-ol
CID 14904827
1-diethoxyphosphorylsulfanyl-4-nitrobenzene
CID 3032440
N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 7083751
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
CID 102432813
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;zinc
CID 135125865
[4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid
CID 139062430

Frequently Asked Questions

What is the IUPAC name of diethyl [nitro-(4-nitrophenyl)methyl] phosphate?
The IUPAC name of diethyl [nitro-(4-nitrophenyl)methyl] phosphate (CID 174788230) is diethyl [nitro-(4-nitrophenyl)methyl] phosphate.
What is the SMILES notation for diethyl [nitro-(4-nitrophenyl)methyl] phosphate?
The canonical SMILES for diethyl [nitro-(4-nitrophenyl)methyl] phosphate is CCOP(=O)(OCC)OC(c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-].
What is the InChIKey of diethyl [nitro-(4-nitrophenyl)methyl] phosphate?
The InChIKey is NSESGWWASFTGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2O8P/c1-3-19-22(18,20-4-2)21-11(13(16)17)9-5-7-10(8-6-9)12(14)15/h5-8,11H,3-4H2,1-2H3.
What are the key properties of diethyl [nitro-(4-nitrophenyl)methyl] phosphate?
diethyl [nitro-(4-nitrophenyl)methyl] phosphate has a molecular weight of 334.22 g/mol, XLogP of 3.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [nitro-(4-nitrophenyl)methyl] phosphate is sourced from PubChem (CID 174788230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).