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

C18H17N3O4 — CID 866910

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C18H17N3O4/c1-12(2)25-14-9-7-13(8-10-14)18(23)24-11-21-17(22)15-5-3-4-6-16(15)19-20-21/h3-10,12H,11H2,1-2H3
InChIKeyLEUDMZHTWNSXPW-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.39
Rot. Bonds5

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

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate (PubChem CID 866910) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate
PubChem CID866910
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C18H17N3O4/c1-12(2)25-14-9-7-13(8-10-14)18(23)24-11-21-17(22)15-5-3-4-6-16(15)19-20-21/h3-10,12H,11H2,1-2H3
InChIKeyLEUDMZHTWNSXPW-UHFFFAOYSA-N
XLogP2.39
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204399
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate
CID 2636773
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate
CID 166435569
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate
CID 9475876
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dithian-2-yl)benzoate
CID 8595090
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-benzothiazole-6-carboxylate
CID 2597298
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 4828312
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507265
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(4-methylphenyl)-4-oxobutanoate
CID 3334994
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate (CID 866910) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate is CC(C)Oc1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate?
The InChIKey is LEUDMZHTWNSXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-12(2)25-14-9-7-13(8-10-14)18(23)24-11-21-17(22)15-5-3-4-6-16(15)19-20-21/h3-10,12H,11H2,1-2H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate has a molecular weight of 339.35 g/mol, XLogP of 2.39, 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 4-propan-2-yloxybenzoate is sourced from PubChem (CID 866910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).