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

C21H15N3O3 — CID 7554658

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C21H15N3O3/c25-20-18-12-6-7-13-19(18)22-23-24(20)14-27-21(26)17-11-5-4-10-16(17)15-8-2-1-3-9-15/h1-13H,14H2
InChIKeyZCVMAOLCGGJJGF-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.27
Rot. Bonds4

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

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate (PubChem CID 7554658) has the molecular formula C21H15N3O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate
PubChem CID7554658
Molecular FormulaC21H15N3O3
Molecular Weight357.37 g/mol
Exact Mass357.11
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C21H15N3O3/c25-20-18-12-6-7-13-19(18)22-23-24(20)14-27-21(26)17-11-5-4-10-16(17)15-8-2-1-3-9-15/h1-13H,14H2
InChIKeyZCVMAOLCGGJJGF-UHFFFAOYSA-N
XLogP3.27
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate
CID 9009940
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 2559101
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2367823
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3,5-dibromo-2-hydroxybenzoate
CID 2344436
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2378060
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chlorothiophene-2-carboxylate
CID 8024645
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate
CID 46812902
(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 4-phenoxybutanoate
CID 2548793

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate (CID 7554658) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate is O=C(OCn1nnc2ccccc2c1=O)c1ccccc1-c1ccccc1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate?
The InChIKey is ZCVMAOLCGGJJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3/c25-20-18-12-6-7-13-19(18)22-23-24(20)14-27-21(26)17-11-5-4-10-16(17)15-8-2-1-3-9-15/h1-13H,14H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate has a molecular weight of 357.37 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate is sourced from PubChem (CID 7554658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).