2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C13H15N3O3 — CID 65247808

IUPAC2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCC(C)(CCn1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C13H15N3O3/c1-13(2,12(18)19)7-8-16-11(17)9-5-3-4-6-10(9)14-15-16/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKeyZNENHSNCQDKAIX-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.29
Rot. Bonds4

About 2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 65247808) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID65247808
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCC(C)(CCn1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C13H15N3O3/c1-13(2,12(18)19)7-8-16-11(17)9-5-3-4-6-10(9)14-15-16/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKeyZNENHSNCQDKAIX-UHFFFAOYSA-N
XLogP1.29
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one
CID 65247442
2,2-dimethyl-4-(1-oxophthalazin-2-yl)butanoic acid
CID 65248238
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
CID 7061910
5-methyl-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]triazole-4-carboxylic acid
CID 62054721
3-(3-bromo-2,2-dimethylpropyl)-1,2,3-benzotriazin-4-one
CID 64995063
2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide
CID 39436419
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 45491632
3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one
CID 43589290
2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid
CID 63645780
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
methyl (2R)-2-methyl-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate
CID 94797951

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 65247808) is 2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is CC(C)(CCn1nnc2ccccc2c1=O)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is ZNENHSNCQDKAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-13(2,12(18)19)7-8-16-11(17)9-5-3-4-6-10(9)14-15-16/h3-6H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 65247808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).