(4-nitrophenyl) diphenyl phosphate

C18H14NO6P — CID 25200

IUPAC(4-nitrophenyl) diphenyl phosphate
SMILESO=[N+]([O-])c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C18H14NO6P/c20-19(21)15-11-13-18(14-12-15)25-26(22,23-16-7-3-1-4-8-16)24-17-9-5-2-6-10-17/h1-14H
InChIKeyUJNGLGOZLJRNNN-UHFFFAOYSA-N
MW371.29 g/mol
LogP5.24
Rot. Bonds7

About (4-nitrophenyl) diphenyl phosphate

(4-nitrophenyl) diphenyl phosphate (PubChem CID 25200) has the molecular formula C18H14NO6P and a molecular weight of 371.29 g/mol. Its IUPAC name is (4-nitrophenyl) diphenyl phosphate.

Molecular Properties

Compound Name(4-nitrophenyl) diphenyl phosphate
PubChem CID25200
Molecular FormulaC18H14NO6P
Molecular Weight371.29 g/mol
Exact Mass371.06
IUPAC Name(4-nitrophenyl) diphenyl phosphate
SMILESO=[N+]([O-])c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C18H14NO6P/c20-19(21)15-11-13-18(14-12-15)25-26(22,23-16-7-3-1-4-8-16)24-17-9-5-2-6-10-17/h1-14H
InChIKeyUJNGLGOZLJRNNN-UHFFFAOYSA-N
XLogP5.24
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.29
LogP ≤ 55.24
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
Paraoxon
CID 9395
Methyl Parathion
CID 4130
Ethyl p-nitrophenyl benzenethiophosphonate
CID 16421
Paraoxon methyl
CID 13708
4-Nitrophenyl Phosphate
CID 378
Bis(p-nitrophenyl) phosphate
CID 255
Phosphonothioic acid, methyl-, O-(4-nitrophenyl) O-phenyl ester
CID 17571
Diphenyl N-phenylphosphoramidate
CID 19708
Ethyl 4-nitrophenyl P-ethylphosphonate
CID 66067
O-Ethyl O-4-nitrophenyl phenylphosphonate
CID 107973
Disodium 4-nitrophenyl phosphate
CID 77949

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) diphenyl phosphate?
The IUPAC name of (4-nitrophenyl) diphenyl phosphate (CID 25200) is (4-nitrophenyl) diphenyl phosphate.
What is the SMILES notation for (4-nitrophenyl) diphenyl phosphate?
The canonical SMILES for (4-nitrophenyl) diphenyl phosphate is O=[N+]([O-])c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of (4-nitrophenyl) diphenyl phosphate?
The InChIKey is UJNGLGOZLJRNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14NO6P/c20-19(21)15-11-13-18(14-12-15)25-26(22,23-16-7-3-1-4-8-16)24-17-9-5-2-6-10-17/h1-14H.
What are the key properties of (4-nitrophenyl) diphenyl phosphate?
(4-nitrophenyl) diphenyl phosphate has a molecular weight of 371.29 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) diphenyl phosphate is sourced from PubChem (CID 25200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).