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

C17H15N3O4 — CID 2357293

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylphenoxy)acetate
SMILESCc1ccccc1OCC(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C17H15N3O4/c1-12-6-2-5-9-15(12)23-10-16(21)24-11-20-17(22)13-7-3-4-8-14(13)18-19-20/h2-9H,10-11H2,1H3
InChIKeyNKNMKDBTEAGMMS-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.68
Rot. Bonds5

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

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylphenoxy)acetate (PubChem CID 2357293) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylphenoxy)acetate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylphenoxy)acetate
PubChem CID2357293
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylphenoxy)acetate
SMILESCc1ccccc1OCC(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C17H15N3O4/c1-12-6-2-5-9-15(12)23-10-16(21)24-11-20-17(22)13-7-3-4-8-14(13)18-19-20/h2-9H,10-11H2,1H3
InChIKeyNKNMKDBTEAGMMS-UHFFFAOYSA-N
XLogP1.68
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylphenoxy)acetate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylphenoxy)acetate (CID 2357293) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylphenoxy)acetate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylphenoxy)acetate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylphenoxy)acetate is Cc1ccccc1OCC(=O)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylphenoxy)acetate?
The InChIKey is NKNMKDBTEAGMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-12-6-2-5-9-15(12)23-10-16(21)24-11-20-17(22)13-7-3-4-8-14(13)18-19-20/h2-9H,10-11H2,1H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylphenoxy)acetate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylphenoxy)acetate has a molecular weight of 325.32 g/mol, XLogP of 1.68, 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-(2-methylphenoxy)acetate is sourced from PubChem (CID 2357293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).