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

C16H13N3O3 — CID 694208

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C16H13N3O3/c1-11-6-2-3-7-12(11)16(21)22-10-19-15(20)13-8-4-5-9-14(13)17-18-19/h2-9H,10H2,1H3
InChIKeyUMELKUVDGKDHFE-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.91
Rot. Bonds3

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

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate (PubChem CID 694208) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
PubChem CID694208
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C16H13N3O3/c1-11-6-2-3-7-12(11)16(21)22-10-19-15(20)13-8-4-5-9-14(13)17-18-19/h2-9H,10H2,1H3
InChIKeyUMELKUVDGKDHFE-UHFFFAOYSA-N
XLogP1.91
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate
CID 7554658
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 2559101
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate
CID 9009940
(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-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 46641533
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2378060
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate
CID 866910
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18776069
(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 5-chlorothiophene-2-carboxylate
CID 8024645

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate (CID 694208) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate is Cc1ccccc1C(=O)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate?
The InChIKey is UMELKUVDGKDHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-11-6-2-3-7-12(11)16(21)22-10-19-15(20)13-8-4-5-9-14(13)17-18-19/h2-9H,10H2,1H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate has a molecular weight of 295.30 g/mol, XLogP of 1.91, 3 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-methylbenzoate is sourced from PubChem (CID 694208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).