(4-oxo-1,2,3-benzotriazin-3-yl)methyl acetate

C10H9N3O3 — CID 646634

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl acetate
SMILESCC(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C10H9N3O3/c1-7(14)16-6-13-10(15)8-4-2-3-5-9(8)11-12-13/h2-5H,6H2,1H3
InChIKeyGQHJWXXULIZFSC-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.31
Rot. Bonds2

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl acetate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl acetate (PubChem CID 646634) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl acetate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl acetate
PubChem CID646634
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl acetate
SMILESCC(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C10H9N3O3/c1-7(14)16-6-13-10(15)8-4-2-3-5-9(8)11-12-13/h2-5H,6H2,1H3
InChIKeyGQHJWXXULIZFSC-UHFFFAOYSA-N
XLogP0.31
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-oxo-1,2,3-benzotriazin-3-yl)methyl acetate 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 (4-oxo-1,2,3-benzotriazin-3-yl)methyl acetate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl acetate (CID 646634) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl acetate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl acetate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl acetate is CC(=O)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl acetate?
The InChIKey is GQHJWXXULIZFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-7(14)16-6-13-10(15)8-4-2-3-5-9(8)11-12-13/h2-5H,6H2,1H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl acetate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl acetate has a molecular weight of 219.20 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl acetate is sourced from PubChem (CID 646634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).