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

C16H12ClN3O4 — CID 7804023

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-chlorophenoxy)acetate
SMILESO=C(COc1cccc(Cl)c1)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C16H12ClN3O4/c17-11-4-3-5-12(8-11)23-9-15(21)24-10-20-16(22)13-6-1-2-7-14(13)18-19-20/h1-8H,9-10H2
InChIKeyLRXYRLMJZQEFCH-UHFFFAOYSA-N
MW345.74 g/mol
LogP2.02
Rot. Bonds5

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

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-chlorophenoxy)acetate (PubChem CID 7804023) has the molecular formula C16H12ClN3O4 and a molecular weight of 345.74 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-chlorophenoxy)acetate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-chlorophenoxy)acetate
PubChem CID7804023
Molecular FormulaC16H12ClN3O4
Molecular Weight345.74 g/mol
Exact Mass345.05
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-chlorophenoxy)acetate
SMILESO=C(COc1cccc(Cl)c1)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C16H12ClN3O4/c17-11-4-3-5-12(8-11)23-9-15(21)24-10-20-16(22)13-6-1-2-7-14(13)18-19-20/h1-8H,9-10H2
InChIKeyLRXYRLMJZQEFCH-UHFFFAOYSA-N
XLogP2.02
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
CID 8011231
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate
CID 2548793
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 3662237
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 9270857
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate
CID 9009940
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate
CID 2636773
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554603
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821312
3-[(2,3-dichlorophenoxy)methyl]-1,2,3-benzotriazin-4-one
CID 2087484
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-benzothiazole-6-carboxylate
CID 2597298

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-chlorophenoxy)acetate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-chlorophenoxy)acetate (CID 7804023) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-chlorophenoxy)acetate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-chlorophenoxy)acetate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-chlorophenoxy)acetate is O=C(COc1cccc(Cl)c1)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-chlorophenoxy)acetate?
The InChIKey is LRXYRLMJZQEFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4/c17-11-4-3-5-12(8-11)23-9-15(21)24-10-20-16(22)13-6-1-2-7-14(13)18-19-20/h1-8H,9-10H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-chlorophenoxy)acetate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-chlorophenoxy)acetate has a molecular weight of 345.74 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-chlorophenoxy)acetate is sourced from PubChem (CID 7804023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).