diethyl (4-oxo-1,2,3-benzotriazin-3-yl) phosphate

C11H14N3O5P — CID 4293995

IUPACdiethyl (4-oxo-1,2,3-benzotriazin-3-yl) phosphate
SMILESCCOP(=O)(OCC)On1nnc2ccccc2c1=O
InChIInChI=1S/C11H14N3O5P/c1-3-17-20(16,18-4-2)19-14-11(15)9-7-5-6-8-10(9)12-13-14/h5-8H,3-4H2,1-2H3
InChIKeyAJDPNPAGZMZOMN-UHFFFAOYSA-N
MW299.22 g/mol
LogP1.40
Rot. Bonds6

About diethyl (4-oxo-1,2,3-benzotriazin-3-yl) phosphate

diethyl (4-oxo-1,2,3-benzotriazin-3-yl) phosphate (PubChem CID 4293995) has the molecular formula C11H14N3O5P and a molecular weight of 299.22 g/mol. Its IUPAC name is diethyl (4-oxo-1,2,3-benzotriazin-3-yl) phosphate.

Molecular Properties

Compound Namediethyl (4-oxo-1,2,3-benzotriazin-3-yl) phosphate
PubChem CID4293995
Molecular FormulaC11H14N3O5P
Molecular Weight299.22 g/mol
Exact Mass299.07
IUPAC Namediethyl (4-oxo-1,2,3-benzotriazin-3-yl) phosphate
SMILESCCOP(=O)(OCC)On1nnc2ccccc2c1=O
InChIInChI=1S/C11H14N3O5P/c1-3-17-20(16,18-4-2)19-14-11(15)9-7-5-6-8-10(9)12-13-14/h5-8H,3-4H2,1-2H3
InChIKeyAJDPNPAGZMZOMN-UHFFFAOYSA-N
XLogP1.40
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (4-oxo-1,2,3-benzotriazin-3-yl) phosphate?
The IUPAC name of diethyl (4-oxo-1,2,3-benzotriazin-3-yl) phosphate (CID 4293995) is diethyl (4-oxo-1,2,3-benzotriazin-3-yl) phosphate.
What is the SMILES notation for diethyl (4-oxo-1,2,3-benzotriazin-3-yl) phosphate?
The canonical SMILES for diethyl (4-oxo-1,2,3-benzotriazin-3-yl) phosphate is CCOP(=O)(OCC)On1nnc2ccccc2c1=O.
What is the InChIKey of diethyl (4-oxo-1,2,3-benzotriazin-3-yl) phosphate?
The InChIKey is AJDPNPAGZMZOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N3O5P/c1-3-17-20(16,18-4-2)19-14-11(15)9-7-5-6-8-10(9)12-13-14/h5-8H,3-4H2,1-2H3.
What are the key properties of diethyl (4-oxo-1,2,3-benzotriazin-3-yl) phosphate?
diethyl (4-oxo-1,2,3-benzotriazin-3-yl) phosphate has a molecular weight of 299.22 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4-oxo-1,2,3-benzotriazin-3-yl) phosphate is sourced from PubChem (CID 4293995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).