diethyl (3-nitrophenyl) phosphate

C10H14NO6P — CID 521179

IUPACdiethyl (3-nitrophenyl) phosphate
SMILESCCOP(=O)(OCC)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-6-9(8-10)11(12)13/h5-8H,3-4H2,1-2H3
InChIKeyVXPBWHFHOQMMHT-UHFFFAOYSA-N
MW275.20 g/mol
LogP3.15
Rot. Bonds7

About diethyl (3-nitrophenyl) phosphate

diethyl (3-nitrophenyl) phosphate (PubChem CID 521179) has the molecular formula C10H14NO6P and a molecular weight of 275.20 g/mol. Its IUPAC name is diethyl (3-nitrophenyl) phosphate.

Molecular Properties

Compound Namediethyl (3-nitrophenyl) phosphate
PubChem CID521179
Molecular FormulaC10H14NO6P
Molecular Weight275.20 g/mol
Exact Mass275.06
IUPAC Namediethyl (3-nitrophenyl) phosphate
SMILESCCOP(=O)(OCC)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-6-9(8-10)11(12)13/h5-8H,3-4H2,1-2H3
InChIKeyVXPBWHFHOQMMHT-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

1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene
CID 91711165
1-diethoxyphosphoryl-3-nitrobenzene
CID 11737034
1-[bis(4-chlorophenoxy)phosphoryl-(3-nitrophenoxy)phosphoryl]oxy-3-nitrobenzene
CID 91090607
[3,5-bis(diethoxyphosphoryloxy)phenyl] diethyl phosphate
CID 101168778
CID 162317820
CID 162317820
(3-nitrophenyl) N-ethylcarbamate
CID 57143264
N-[chloro-(3-nitrophenoxy)phosphinothioyl]-N-methylmethanamine
CID 54037339
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
4-ethoxy-N'-[2-(3-nitrophenoxy)acetyl]benzohydrazide
CID 46575952
1-nitro-3-octoxybenzene
CID 3442932
bis(3-nitrophenoxy)-phenyl-sulfanylidene-λ5-phosphane
CID 57106776

Frequently Asked Questions

What is the IUPAC name of diethyl (3-nitrophenyl) phosphate?
The IUPAC name of diethyl (3-nitrophenyl) phosphate (CID 521179) is diethyl (3-nitrophenyl) phosphate.
What is the SMILES notation for diethyl (3-nitrophenyl) phosphate?
The canonical SMILES for diethyl (3-nitrophenyl) phosphate is CCOP(=O)(OCC)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of diethyl (3-nitrophenyl) phosphate?
The InChIKey is VXPBWHFHOQMMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-6-9(8-10)11(12)13/h5-8H,3-4H2,1-2H3.
What are the key properties of diethyl (3-nitrophenyl) phosphate?
diethyl (3-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 (3-nitrophenyl) phosphate is sourced from PubChem (CID 521179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).