4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate

C11H10N3O3- — CID 7061910

IUPAC4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
SMILESO=C([O-])CCCn1nnc2ccccc2c1=O
InChIInChI=1S/C11H11N3O3/c15-10(16)6-3-7-14-11(17)8-4-1-2-5-9(8)12-13-14/h1-2,4-5H,3,6-7H2,(H,15,16)/p-1
InChIKeyUFCNOKFGMNKFMO-UHFFFAOYSA-M
MW232.22 g/mol
LogP-0.68
Rot. Bonds4

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

4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate (PubChem CID 7061910) has the molecular formula C11H10N3O3- and a molecular weight of 232.22 g/mol. Its IUPAC name is 4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate.

Molecular Properties

Compound Name4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
PubChem CID7061910
Molecular FormulaC11H10N3O3-
Molecular Weight232.22 g/mol
Exact Mass232.07
IUPAC Name4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
SMILESO=C([O-])CCCn1nnc2ccccc2c1=O
InChIInChI=1S/C11H11N3O3/c15-10(16)6-3-7-14-11(17)8-4-1-2-5-9(8)12-13-14/h1-2,4-5H,3,6-7H2,(H,15,16)/p-1
InChIKeyUFCNOKFGMNKFMO-UHFFFAOYSA-M
XLogP-0.68
TPSA87.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pyridin-2-ylbutanamide
CID 4906393
(2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid
CID 6356856
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-pyrrol-1-ylethyl)butanamide
CID 56761021
3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one
CID 4911322
N-(1H-benzimidazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4906819
N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 124844233
N-(furan-2-ylmethyl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 5045478
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 45491632
N-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4909113
methyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate
CID 4974103
N-(3-methyl-2-pyridinyl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 51049182
2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide
CID 4905480

Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate?
The IUPAC name of 4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate (CID 7061910) is 4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate.
What is the SMILES notation for 4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate?
The canonical SMILES for 4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate is O=C([O-])CCCn1nnc2ccccc2c1=O.
What is the InChIKey of 4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate?
The InChIKey is UFCNOKFGMNKFMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11N3O3/c15-10(16)6-3-7-14-11(17)8-4-1-2-5-9(8)12-13-14/h1-2,4-5H,3,6-7H2,(H,15,16)/p-1.
What are the key properties of 4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate?
4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate has a molecular weight of 232.22 g/mol, XLogP of -0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate is sourced from PubChem (CID 7061910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).