(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-2-methoxybenzoate

C16H12ClN3O4 — CID 866914

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C16H12ClN3O4/c1-23-14-7-6-10(17)8-12(14)16(22)24-9-20-15(21)11-4-2-3-5-13(11)18-19-20/h2-8H,9H2,1H3
InChIKeyYBQKIDIRWKORAL-UHFFFAOYSA-N
MW345.74 g/mol
LogP2.27
Rot. Bonds4

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-2-methoxybenzoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-2-methoxybenzoate (PubChem CID 866914) 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 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-2-methoxybenzoate
PubChem CID866914
Molecular FormulaC16H12ClN3O4
Molecular Weight345.74 g/mol
Exact Mass345.05
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C16H12ClN3O4/c1-23-14-7-6-10(17)8-12(14)16(22)24-9-20-15(21)11-4-2-3-5-13(11)18-19-20/h2-8H,9H2,1H3
InChIKeyYBQKIDIRWKORAL-UHFFFAOYSA-N
XLogP2.27
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 52.27
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 5-chloro-2-methoxybenzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-2-methoxybenzoate (CID 866914) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-2-methoxybenzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-2-methoxybenzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-2-methoxybenzoate?
The InChIKey is YBQKIDIRWKORAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4/c1-23-14-7-6-10(17)8-12(14)16(22)24-9-20-15(21)11-4-2-3-5-13(11)18-19-20/h2-8H,9H2,1H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-2-methoxybenzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-2-methoxybenzoate has a molecular weight of 345.74 g/mol, XLogP of 2.27, 4 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 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 866914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).