3-[2-(2-chloroethoxy)ethyl]-1,2,3-benzotriazin-4-one

C11H12ClN3O2 — CID 63664191

IUPAC3-[2-(2-chloroethoxy)ethyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CCOCCCl
InChIInChI=1S/C11H12ClN3O2/c12-5-7-17-8-6-15-11(16)9-3-1-2-4-10(9)13-14-15/h1-4H,5-8H2
InChIKeyMRHGUSUZGFAMKK-UHFFFAOYSA-N
MW253.69 g/mol
LogP1.05
Rot. Bonds5

About 3-[2-(2-chloroethoxy)ethyl]-1,2,3-benzotriazin-4-one

3-[2-(2-chloroethoxy)ethyl]-1,2,3-benzotriazin-4-one (PubChem CID 63664191) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is 3-[2-(2-chloroethoxy)ethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-(2-chloroethoxy)ethyl]-1,2,3-benzotriazin-4-one
PubChem CID63664191
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Name3-[2-(2-chloroethoxy)ethyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CCOCCCl
InChIInChI=1S/C11H12ClN3O2/c12-5-7-17-8-6-15-11(16)9-3-1-2-4-10(9)13-14-15/h1-4H,5-8H2
InChIKeyMRHGUSUZGFAMKK-UHFFFAOYSA-N
XLogP1.05
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one
CID 2714405
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-(4-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one
CID 65247442
3-(phenoxymethyl)-1,2,3-benzotriazin-4-one
CID 5300896
4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
CID 7061910
4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propoxy]benzonitrile
CID 47038218
(2-chlorophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 34802734
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255
3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one
CID 66223426
2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 65247808
(4-chloronaphthalen-1-yl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 34804036
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloroethoxy)ethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-(2-chloroethoxy)ethyl]-1,2,3-benzotriazin-4-one (CID 63664191) is 3-[2-(2-chloroethoxy)ethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-(2-chloroethoxy)ethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-(2-chloroethoxy)ethyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1CCOCCCl.
What is the InChIKey of 3-[2-(2-chloroethoxy)ethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is MRHGUSUZGFAMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c12-5-7-17-8-6-15-11(16)9-3-1-2-4-10(9)13-14-15/h1-4H,5-8H2.
What are the key properties of 3-[2-(2-chloroethoxy)ethyl]-1,2,3-benzotriazin-4-one?
3-[2-(2-chloroethoxy)ethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 253.69 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloroethoxy)ethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 63664191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).