3-[(2,3-dichlorophenoxy)methyl]-1,2,3-benzotriazin-4-one

C14H9Cl2N3O2 — CID 2087484

IUPAC3-[(2,3-dichlorophenoxy)methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1COc1cccc(Cl)c1Cl
InChIInChI=1S/C14H9Cl2N3O2/c15-10-5-3-7-12(13(10)16)21-8-19-14(20)9-4-1-2-6-11(9)17-18-19/h1-7H,8H2
InChIKeySGJFWVVMADRWME-UHFFFAOYSA-N
MW322.15 g/mol
LogP3.13
Rot. Bonds3

About 3-[(2,3-dichlorophenoxy)methyl]-1,2,3-benzotriazin-4-one

3-[(2,3-dichlorophenoxy)methyl]-1,2,3-benzotriazin-4-one (PubChem CID 2087484) has the molecular formula C14H9Cl2N3O2 and a molecular weight of 322.15 g/mol. Its IUPAC name is 3-[(2,3-dichlorophenoxy)methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(2,3-dichlorophenoxy)methyl]-1,2,3-benzotriazin-4-one
PubChem CID2087484
Molecular FormulaC14H9Cl2N3O2
Molecular Weight322.15 g/mol
Exact Mass321.01
IUPAC Name3-[(2,3-dichlorophenoxy)methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1COc1cccc(Cl)c1Cl
InChIInChI=1S/C14H9Cl2N3O2/c15-10-5-3-7-12(13(10)16)21-8-19-14(20)9-4-1-2-6-11(9)17-18-19/h1-7H,8H2
InChIKeySGJFWVVMADRWME-UHFFFAOYSA-N
XLogP3.13
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(phenoxymethyl)-1,2,3-benzotriazin-4-one
CID 5300896
(2-chlorophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 34802734
3-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-1,2,3-benzotriazin-4-one
CID 4793705
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-chlorophenoxy)acetate
CID 7804023
N-(2,6-dichlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714538
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
3-[(4,8-dimethyl-2-oxochromen-7-yl)oxymethyl]-1,2,3-benzotriazin-4-one
CID 17452608
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate
CID 2636773
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 16571227
3-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,2,3-benzotriazin-4-one
CID 17469213

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dichlorophenoxy)methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(2,3-dichlorophenoxy)methyl]-1,2,3-benzotriazin-4-one (CID 2087484) is 3-[(2,3-dichlorophenoxy)methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(2,3-dichlorophenoxy)methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(2,3-dichlorophenoxy)methyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1COc1cccc(Cl)c1Cl.
What is the InChIKey of 3-[(2,3-dichlorophenoxy)methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is SGJFWVVMADRWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O2/c15-10-5-3-7-12(13(10)16)21-8-19-14(20)9-4-1-2-6-11(9)17-18-19/h1-7H,8H2.
What are the key properties of 3-[(2,3-dichlorophenoxy)methyl]-1,2,3-benzotriazin-4-one?
3-[(2,3-dichlorophenoxy)methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 322.15 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dichlorophenoxy)methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2087484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).