3-deuterio-5-(4-isocyano-2,5-dimethylphenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole

C18H18BNO2 — CID 159140365

IUPAC3-deuterio-5-(4-isocyano-2,5-dimethylphenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole
SMILES[2H]C1OB(C)c2cc(C)c(Oc3cc(C)c([N+]#[C-])cc3C)cc21
InChIInChI=1S/C18H18BNO2/c1-11-8-17(13(3)7-16(11)20-5)22-18-9-14-10-21-19(4)15(14)6-12(18)2/h6-9H,10H2,1-4H3/i10D
InChIKeyRLQJNCKSEZOMOV-MMIHMFRQSA-N
MW292.17 g/mol
LogP4.31
Rot. Bonds2

About 3-deuterio-5-(4-isocyano-2,5-dimethylphenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole

3-deuterio-5-(4-isocyano-2,5-dimethylphenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole (PubChem CID 159140365) has the molecular formula C18H18BNO2 and a molecular weight of 292.17 g/mol. Its IUPAC name is 3-deuterio-5-(4-isocyano-2,5-dimethylphenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name3-deuterio-5-(4-isocyano-2,5-dimethylphenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole
PubChem CID159140365
Molecular FormulaC18H18BNO2
Molecular Weight292.17 g/mol
Exact Mass292.15
IUPAC Name3-deuterio-5-(4-isocyano-2,5-dimethylphenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole
SMILES[2H]C1OB(C)c2cc(C)c(Oc3cc(C)c([N+]#[C-])cc3C)cc21
InChIInChI=1S/C18H18BNO2/c1-11-8-17(13(3)7-16(11)20-5)22-18-9-14-10-21-19(4)15(14)6-12(18)2/h6-9H,10H2,1-4H3/i10D
InChIKeyRLQJNCKSEZOMOV-MMIHMFRQSA-N
XLogP4.31
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.17
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

5-(4-isocyano-2,5-dimethylphenoxy)-1,4-dimethyl-3H-2,1-benzoxaborole
CID 58079890
3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-3H-2,1-benzoxaborole
CID 58080005
5-(4-isocyanophenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole
CID 88865501
1-hydroxy-5-(4-isocyano-2,5-dimethylphenoxy)-3,6-dimethyl-3H-2,1-benzoxaborole
CID 58079950
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-chloro-2-[(3,3-dideuterio-1-hydroxy-6-methyl-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
CID 58079982
3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole
CID 58079984
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
1-isocyano-2,4,5-trimethylbenzene
CID 161386679
1-isocyano-4,5-dimethoxy-2-methylbenzene
CID 58999561
3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
CID 58080000
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

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-5-(4-isocyano-2,5-dimethylphenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole?
The IUPAC name of 3-deuterio-5-(4-isocyano-2,5-dimethylphenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole (CID 159140365) is 3-deuterio-5-(4-isocyano-2,5-dimethylphenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole.
What is the SMILES notation for 3-deuterio-5-(4-isocyano-2,5-dimethylphenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole?
The canonical SMILES for 3-deuterio-5-(4-isocyano-2,5-dimethylphenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole is [2H]C1OB(C)c2cc(C)c(Oc3cc(C)c([N+]#[C-])cc3C)cc21.
What is the InChIKey of 3-deuterio-5-(4-isocyano-2,5-dimethylphenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole?
The InChIKey is RLQJNCKSEZOMOV-MMIHMFRQSA-N. The full InChI is InChI=1S/C18H18BNO2/c1-11-8-17(13(3)7-16(11)20-5)22-18-9-14-10-21-19(4)15(14)6-12(18)2/h6-9H,10H2,1-4H3/i10D.
What are the key properties of 3-deuterio-5-(4-isocyano-2,5-dimethylphenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole?
3-deuterio-5-(4-isocyano-2,5-dimethylphenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole has a molecular weight of 292.17 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-5-(4-isocyano-2,5-dimethylphenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 159140365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).