3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one

C20H22BN3O3 — CID 113249592

IUPAC3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one
SMILESCC1(C)OB(c2cccc(Cn3nnc4ccccc4c3=O)c2)OC1(C)C
InChIInChI=1S/C20H22BN3O3/c1-19(2)20(3,4)27-21(26-19)15-9-7-8-14(12-15)13-24-18(25)16-10-5-6-11-17(16)22-23-24/h5-12H,13H2,1-4H3
InChIKeyHGPQVEFUKCDNPE-UHFFFAOYSA-N
MW363.23 g/mol
LogP2.14
Rot. Bonds3

About 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one

3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 113249592) has the molecular formula C20H22BN3O3 and a molecular weight of 363.23 g/mol. Its IUPAC name is 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one
PubChem CID113249592
Molecular FormulaC20H22BN3O3
Molecular Weight363.23 g/mol
Exact Mass363.18
IUPAC Name3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one
SMILESCC1(C)OB(c2cccc(Cn3nnc4ccccc4c3=O)c2)OC1(C)C
InChIInChI=1S/C20H22BN3O3/c1-19(2)20(3,4)27-21(26-19)15-9-7-8-14(12-15)13-24-18(25)16-10-5-6-11-17(16)22-23-24/h5-12H,13H2,1-4H3
InChIKeyHGPQVEFUKCDNPE-UHFFFAOYSA-N
XLogP2.14
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 18525872
3-benzyl-6-bromo-1,2,3-benzotriazin-4-one
CID 71379200
3-[(4-bromo-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one
CID 48923577
4-hydroxy-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-imidazol-2-one
CID 90831655
2-fluoro-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzonitrile
CID 103758832
3-(1,2-oxazol-5-ylmethyl)-1,2,3-benzotriazin-4-one
CID 56810205
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255
4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
CID 54595580
N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
CID 138040146
3-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,2,3-benzotriazin-4-one
CID 9010709
2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]furan-3-carboxylic acid
CID 43421964
3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,2,3-benzotriazin-4-one
CID 80664135

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one (CID 113249592) is 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one is CC1(C)OB(c2cccc(Cn3nnc4ccccc4c3=O)c2)OC1(C)C.
What is the InChIKey of 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is HGPQVEFUKCDNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BN3O3/c1-19(2)20(3,4)27-21(26-19)15-9-7-8-14(12-15)13-24-18(25)16-10-5-6-11-17(16)22-23-24/h5-12H,13H2,1-4H3.
What are the key properties of 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one?
3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 363.23 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 113249592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).