3-(3-bromo-2,2-dimethylpropyl)-1,2,3-benzotriazin-4-one

C12H14BrN3O — CID 64995063

IUPAC3-(3-bromo-2,2-dimethylpropyl)-1,2,3-benzotriazin-4-one
SMILESCC(C)(CBr)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C12H14BrN3O/c1-12(2,7-13)8-16-11(17)9-5-3-4-6-10(9)14-15-16/h3-6H,7-8H2,1-2H3
InChIKeyIQRDXILLQCRNRQ-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.21
Rot. Bonds3

About 3-(3-bromo-2,2-dimethylpropyl)-1,2,3-benzotriazin-4-one

3-(3-bromo-2,2-dimethylpropyl)-1,2,3-benzotriazin-4-one (PubChem CID 64995063) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 3-(3-bromo-2,2-dimethylpropyl)-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-(3-bromo-2,2-dimethylpropyl)-1,2,3-benzotriazin-4-one
PubChem CID64995063
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name3-(3-bromo-2,2-dimethylpropyl)-1,2,3-benzotriazin-4-one
SMILESCC(C)(CBr)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C12H14BrN3O/c1-12(2,7-13)8-16-11(17)9-5-3-4-6-10(9)14-15-16/h3-6H,7-8H2,1-2H3
InChIKeyIQRDXILLQCRNRQ-UHFFFAOYSA-N
XLogP2.21
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-(4-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one
CID 65247442
3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one
CID 43589290
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255
2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 65247808
3-bromo-1,2,3-benzotriazin-4-one
CID 141391394
3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one
CID 66223426
3-(1-amino-2-methylpropan-2-yl)-1,2,3-benzotriazin-4-one
CID 104523257
3-[[bis(2-hydroxyethyl)amino]methyl]-1,2,3-benzotriazin-4-one
CID 62020938
3-(phenoxymethyl)-1,2,3-benzotriazin-4-one
CID 5300896
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,2-dimethylpropyl)-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-(3-bromo-2,2-dimethylpropyl)-1,2,3-benzotriazin-4-one (CID 64995063) is 3-(3-bromo-2,2-dimethylpropyl)-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-(3-bromo-2,2-dimethylpropyl)-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-(3-bromo-2,2-dimethylpropyl)-1,2,3-benzotriazin-4-one is CC(C)(CBr)Cn1nnc2ccccc2c1=O.
What is the InChIKey of 3-(3-bromo-2,2-dimethylpropyl)-1,2,3-benzotriazin-4-one?
The InChIKey is IQRDXILLQCRNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-12(2,7-13)8-16-11(17)9-5-3-4-6-10(9)14-15-16/h3-6H,7-8H2,1-2H3.
What are the key properties of 3-(3-bromo-2,2-dimethylpropyl)-1,2,3-benzotriazin-4-one?
3-(3-bromo-2,2-dimethylpropyl)-1,2,3-benzotriazin-4-one has a molecular weight of 296.17 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,2-dimethylpropyl)-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 64995063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).