3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one

C11H11N3O2 — CID 170011258

IUPAC3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one
SMILESCC(=O)C(C)n1nnc2ccccc2c1=O
InChIInChI=1S/C11H11N3O2/c1-7(8(2)15)14-11(16)9-5-3-4-6-10(9)12-13-14/h3-7H,1-2H3
InChIKeyHZSCAMZEKJTLRJ-UHFFFAOYSA-N
MW217.23 g/mol
LogP0.94
Rot. Bonds2

About 3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one

3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one (PubChem CID 170011258) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one
PubChem CID170011258
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one
SMILESCC(=O)C(C)n1nnc2ccccc2c1=O
InChIInChI=1S/C11H11N3O2/c1-7(8(2)15)14-11(16)9-5-3-4-6-10(9)12-13-14/h3-7H,1-2H3
InChIKeyHZSCAMZEKJTLRJ-UHFFFAOYSA-N
XLogP0.94
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 7061916
3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3-benzotriazin-4-one
CID 7618889
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 95395482
methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate
CID 71707428
(2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid
CID 94654599
N-(3,4-dichlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4899863
(2S)-N-[4-(dimethylamino)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 7553409
(2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 71829428
2-(4-hydroxyphenyl)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]acetic acid
CID 71950958
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 4912205
2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid
CID 4886449
3-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one
CID 4907767

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one (CID 170011258) is 3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one is CC(=O)C(C)n1nnc2ccccc2c1=O.
What is the InChIKey of 3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one?
The InChIKey is HZSCAMZEKJTLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-7(8(2)15)14-11(16)9-5-3-4-6-10(9)12-13-14/h3-7H,1-2H3.
What are the key properties of 3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one?
3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one has a molecular weight of 217.23 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 170011258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).