3-diethoxyphosphoryl-1,2,3-benzotriazin-4-one

C11H14N3O4P — CID 42552936

IUPAC3-diethoxyphosphoryl-1,2,3-benzotriazin-4-one
SMILESCCOP(=O)(OCC)n1nnc2ccccc2c1=O
InChIInChI=1S/C11H14N3O4P/c1-3-17-19(16,18-4-2)14-11(15)9-7-5-6-8-10(9)12-13-14/h5-8H,3-4H2,1-2H3
InChIKeyIQRWMMIWGVPOBI-UHFFFAOYSA-N
MW283.22 g/mol
LogP1.82
Rot. Bonds5

About 3-diethoxyphosphoryl-1,2,3-benzotriazin-4-one

3-diethoxyphosphoryl-1,2,3-benzotriazin-4-one (PubChem CID 42552936) has the molecular formula C11H14N3O4P and a molecular weight of 283.22 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-diethoxyphosphoryl-1,2,3-benzotriazin-4-one
PubChem CID42552936
Molecular FormulaC11H14N3O4P
Molecular Weight283.22 g/mol
Exact Mass283.07
IUPAC Name3-diethoxyphosphoryl-1,2,3-benzotriazin-4-one
SMILESCCOP(=O)(OCC)n1nnc2ccccc2c1=O
InChIInChI=1S/C11H14N3O4P/c1-3-17-19(16,18-4-2)14-11(15)9-7-5-6-8-10(9)12-13-14/h5-8H,3-4H2,1-2H3
InChIKeyIQRWMMIWGVPOBI-UHFFFAOYSA-N
XLogP1.82
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.22
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-diethoxyphosphoryl-1,2,3-benzotriazin-4-one (CID 42552936) is 3-diethoxyphosphoryl-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-diethoxyphosphoryl-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-diethoxyphosphoryl-1,2,3-benzotriazin-4-one is CCOP(=O)(OCC)n1nnc2ccccc2c1=O.
What is the InChIKey of 3-diethoxyphosphoryl-1,2,3-benzotriazin-4-one?
The InChIKey is IQRWMMIWGVPOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N3O4P/c1-3-17-19(16,18-4-2)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 3-diethoxyphosphoryl-1,2,3-benzotriazin-4-one?
3-diethoxyphosphoryl-1,2,3-benzotriazin-4-one has a molecular weight of 283.22 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 42552936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).