3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole

C17H16BNO3 — CID 58079984

IUPAC3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole
SMILES[2H]C1([2H])OB(O)c2cc(C)c(Oc3cc(C)c([N+]#[C-])c(C)c3)cc21
InChIInChI=1S/C17H16BNO3/c1-10-7-15-13(9-21-18(15)20)8-16(10)22-14-5-11(2)17(19-4)12(3)6-14/h5-8,20H,9H2,1-3H3/i9D2
InChIKeyURDFFVNTDZRIRC-KNXIQCGSSA-N
MW295.14 g/mol
LogP3.17
Rot. Bonds2

About 3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole

3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole (PubChem CID 58079984) has the molecular formula C17H16BNO3 and a molecular weight of 295.14 g/mol. Its IUPAC name is 3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole.

Molecular Properties

Compound Name3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole
PubChem CID58079984
Molecular FormulaC17H16BNO3
Molecular Weight295.14 g/mol
Exact Mass295.13
IUPAC Name3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole
SMILES[2H]C1([2H])OB(O)c2cc(C)c(Oc3cc(C)c([N+]#[C-])c(C)c3)cc21
InChIInChI=1S/C17H16BNO3/c1-10-7-15-13(9-21-18(15)20)8-16(10)22-14-5-11(2)17(19-4)12(3)6-14/h5-8,20H,9H2,1-3H3/i9D2
InChIKeyURDFFVNTDZRIRC-KNXIQCGSSA-N
XLogP3.17
TPSA43.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-3H-2,1-benzoxaborole
CID 58080005
3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole;3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-7-methyl-2,1-benzoxaborole;3,3-dideuterio-5-(4-isocyano-3,5-dimethylphenoxy)-1,4-dimethyl-2,1-benzoxaborole
CID 159266284
3-chloro-2-[(3,3-dideuterio-1-hydroxy-6-methyl-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
CID 58079982
4-chloro-6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine
CID 58079940
3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-3,4-dimethyl-2,1-benzoxaborole
CID 159890983
3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
CID 58080000
3-chloro-2-[(3-deuterio-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3,3-dideuterio-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;methane
CID 160779305
3-chloro-2-[(3-deuterio-1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
CID 158646716
3-deuterio-5-(4-isocyano-2,5-dimethylphenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole
CID 159140365
5-(4-isocyanophenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole
CID 88865501
3-chloro-2-[(1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
CID 158646718
1-hydroxy-5-(4-isocyano-2,5-dimethylphenoxy)-3,6-dimethyl-3H-2,1-benzoxaborole
CID 58079950

Frequently Asked Questions

What is the IUPAC name of 3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole?
The IUPAC name of 3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole (CID 58079984) is 3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole.
What is the SMILES notation for 3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole?
The canonical SMILES for 3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole is [2H]C1([2H])OB(O)c2cc(C)c(Oc3cc(C)c([N+]#[C-])c(C)c3)cc21.
What is the InChIKey of 3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole?
The InChIKey is URDFFVNTDZRIRC-KNXIQCGSSA-N. The full InChI is InChI=1S/C17H16BNO3/c1-10-7-15-13(9-21-18(15)20)8-16(10)22-14-5-11(2)17(19-4)12(3)6-14/h5-8,20H,9H2,1-3H3/i9D2.
What are the key properties of 3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole?
3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole has a molecular weight of 295.14 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole is sourced from PubChem (CID 58079984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).