[diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate

C13H18NO7P — CID 11427518

IUPAC[diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate
SMILESCCOP(=O)(OCC)C(OC(C)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18NO7P/c1-4-19-22(18,20-5-2)13(21-10(3)15)11-6-8-12(9-7-11)14(16)17/h6-9,13H,4-5H2,1-3H3
InChIKeyBPKUEYMTONUELM-UHFFFAOYSA-N
MW331.26 g/mol
LogP3.42
Rot. Bonds8

About [diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate

[diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate (PubChem CID 11427518) has the molecular formula C13H18NO7P and a molecular weight of 331.26 g/mol. Its IUPAC name is [diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate.

Molecular Properties

Compound Name[diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate
PubChem CID11427518
Molecular FormulaC13H18NO7P
Molecular Weight331.26 g/mol
Exact Mass331.08
IUPAC Name[diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate
SMILESCCOP(=O)(OCC)C(OC(C)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18NO7P/c1-4-19-22(18,20-5-2)13(21-10(3)15)11-6-8-12(9-7-11)14(16)17/h6-9,13H,4-5H2,1-3H3
InChIKeyBPKUEYMTONUELM-UHFFFAOYSA-N
XLogP3.42
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
ethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate
CID 23420187
diethyl [nitro-(4-nitrophenyl)methyl] phosphate
CID 174788230
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate
CID 101262306
2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine
CID 72780939
ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid
CID 57349003
N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 7083751
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
CID 102432813
[4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid
CID 139062430
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71740411

Frequently Asked Questions

What is the IUPAC name of [diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate?
The IUPAC name of [diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate (CID 11427518) is [diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate.
What is the SMILES notation for [diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate?
The canonical SMILES for [diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate is CCOP(=O)(OCC)C(OC(C)=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate?
The InChIKey is BPKUEYMTONUELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO7P/c1-4-19-22(18,20-5-2)13(21-10(3)15)11-6-8-12(9-7-11)14(16)17/h6-9,13H,4-5H2,1-3H3.
What are the key properties of [diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate?
[diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate has a molecular weight of 331.26 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate is sourced from PubChem (CID 11427518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).