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

C11H16N3O5P — CID 101060401

IUPACdiethyl (4-oxo-1,2-dihydro-1,2,3-benzotriazin-3-yl) phosphate
SMILESCCOP(=O)(OCC)ON1NNc2ccccc2C1=O
InChIInChI=1S/C11H16N3O5P/c1-3-17-20(16,18-4-2)19-14-11(15)9-7-5-6-8-10(9)12-13-14/h5-8,12-13H,3-4H2,1-2H3
InChIKeyBJQKZRGBTRHQSY-UHFFFAOYSA-N
MW301.24 g/mol
LogP2.09
Rot. Bonds6

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

diethyl (4-oxo-1,2-dihydro-1,2,3-benzotriazin-3-yl) phosphate (PubChem CID 101060401) has the molecular formula C11H16N3O5P and a molecular weight of 301.24 g/mol. Its IUPAC name is diethyl (4-oxo-1,2-dihydro-1,2,3-benzotriazin-3-yl) phosphate.

Molecular Properties

Compound Namediethyl (4-oxo-1,2-dihydro-1,2,3-benzotriazin-3-yl) phosphate
PubChem CID101060401
Molecular FormulaC11H16N3O5P
Molecular Weight301.24 g/mol
Exact Mass301.08
IUPAC Namediethyl (4-oxo-1,2-dihydro-1,2,3-benzotriazin-3-yl) phosphate
SMILESCCOP(=O)(OCC)ON1NNc2ccccc2C1=O
InChIInChI=1S/C11H16N3O5P/c1-3-17-20(16,18-4-2)19-14-11(15)9-7-5-6-8-10(9)12-13-14/h5-8,12-13H,3-4H2,1-2H3
InChIKeyBJQKZRGBTRHQSY-UHFFFAOYSA-N
XLogP2.09
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl (4-oxo-1,2-dihydro-1,2,3-benzotriazin-3-yl) phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl (4-oxo-1,2-dihydro-1,2,3-benzotriazin-3-yl) phosphate?
The IUPAC name of diethyl (4-oxo-1,2-dihydro-1,2,3-benzotriazin-3-yl) phosphate (CID 101060401) is diethyl (4-oxo-1,2-dihydro-1,2,3-benzotriazin-3-yl) phosphate.
What is the SMILES notation for diethyl (4-oxo-1,2-dihydro-1,2,3-benzotriazin-3-yl) phosphate?
The canonical SMILES for diethyl (4-oxo-1,2-dihydro-1,2,3-benzotriazin-3-yl) phosphate is CCOP(=O)(OCC)ON1NNc2ccccc2C1=O.
What is the InChIKey of diethyl (4-oxo-1,2-dihydro-1,2,3-benzotriazin-3-yl) phosphate?
The InChIKey is BJQKZRGBTRHQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N3O5P/c1-3-17-20(16,18-4-2)19-14-11(15)9-7-5-6-8-10(9)12-13-14/h5-8,12-13H,3-4H2,1-2H3.
What are the key properties of diethyl (4-oxo-1,2-dihydro-1,2,3-benzotriazin-3-yl) phosphate?
diethyl (4-oxo-1,2-dihydro-1,2,3-benzotriazin-3-yl) phosphate has a molecular weight of 301.24 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4-oxo-1,2-dihydro-1,2,3-benzotriazin-3-yl) phosphate is sourced from PubChem (CID 101060401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).