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

C13H15N3O3 — CID 23770829

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
SMILESCCCCC(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C13H15N3O3/c1-2-3-8-12(17)19-9-16-13(18)10-6-4-5-7-11(10)14-15-16/h4-7H,2-3,8-9H2,1H3
InChIKeyIAJHPPCNVBWCMF-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.48
Rot. Bonds5

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

(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate (PubChem CID 23770829) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
PubChem CID23770829
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
SMILESCCCCC(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C13H15N3O3/c1-2-3-8-12(17)19-9-16-13(18)10-6-4-5-7-11(10)14-15-16/h4-7H,2-3,8-9H2,1H3
InChIKeyIAJHPPCNVBWCMF-UHFFFAOYSA-N
XLogP1.48
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate
CID 2548793
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(4-methylphenyl)-4-oxobutanoate
CID 3334994
ethyl 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoate
CID 60671817
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4241901
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate
CID 8983109
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827724
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714444
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921695
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate
CID 7554658

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate (CID 23770829) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate is CCCCC(=O)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate?
The InChIKey is IAJHPPCNVBWCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-3-8-12(17)19-9-16-13(18)10-6-4-5-7-11(10)14-15-16/h4-7H,2-3,8-9H2,1H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate has a molecular weight of 261.28 g/mol, XLogP of 1.48, 5 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 pentanoate is sourced from PubChem (CID 23770829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).