3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one

C11H13N3O3 — CID 66223426

IUPAC3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one
SMILESCOC(Cn1nnc2ccccc2c1=O)OC
InChIInChI=1S/C11H13N3O3/c1-16-10(17-2)7-14-11(15)8-5-3-4-6-9(8)12-13-14/h3-6,10H,7H2,1-2H3
InChIKeyZCIQZXABZXVTKV-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.41
Rot. Bonds4

About 3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one

3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one (PubChem CID 66223426) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one
PubChem CID66223426
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one
SMILESCOC(Cn1nnc2ccccc2c1=O)OC
InChIInChI=1S/C11H13N3O3/c1-16-10(17-2)7-14-11(15)8-5-3-4-6-9(8)12-13-14/h3-6,10H,7H2,1-2H3
InChIKeyZCIQZXABZXVTKV-UHFFFAOYSA-N
XLogP0.41
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one
CID 24562597
3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one
CID 43589290
2-ethoxy-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 63074080
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,2,3-benzotriazin-4-one
CID 51283446
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255
3-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,2,3-benzotriazin-4-one
CID 17469213
N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide
CID 92587836
3-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,2,3-benzotriazin-4-one
CID 26003668
3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one
CID 51086563
3-[(2-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 62000335

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one (CID 66223426) is 3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one is COC(Cn1nnc2ccccc2c1=O)OC.
What is the InChIKey of 3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one?
The InChIKey is ZCIQZXABZXVTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-16-10(17-2)7-14-11(15)8-5-3-4-6-9(8)12-13-14/h3-6,10H,7H2,1-2H3.
What are the key properties of 3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one?
3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one has a molecular weight of 235.24 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 66223426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).