5-(4-isocyanophenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole

C16H14BNO2 — CID 88865501

IUPAC5-(4-isocyanophenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole
SMILES[C-]#[N+]c1ccc(Oc2cc3c(cc2C)B(C)OC3)cc1
InChIInChI=1S/C16H14BNO2/c1-11-8-15-12(10-19-17(15)2)9-16(11)20-14-6-4-13(18-3)5-7-14/h4-9H,10H2,1-2H3
InChIKeyDFTMZWVCKXPGMQ-UHFFFAOYSA-N
MW263.10 g/mol
LogP3.70
Rot. Bonds2

About 5-(4-isocyanophenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole

5-(4-isocyanophenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole (PubChem CID 88865501) has the molecular formula C16H14BNO2 and a molecular weight of 263.10 g/mol. Its IUPAC name is 5-(4-isocyanophenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name5-(4-isocyanophenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole
PubChem CID88865501
Molecular FormulaC16H14BNO2
Molecular Weight263.10 g/mol
Exact Mass263.11
IUPAC Name5-(4-isocyanophenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole
SMILES[C-]#[N+]c1ccc(Oc2cc3c(cc2C)B(C)OC3)cc1
InChIInChI=1S/C16H14BNO2/c1-11-8-15-12(10-19-17(15)2)9-16(11)20-14-6-4-13(18-3)5-7-14/h4-9H,10H2,1-2H3
InChIKeyDFTMZWVCKXPGMQ-UHFFFAOYSA-N
XLogP3.70
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.10
LogP ≤ 53.70
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

3-deuterio-5-(4-isocyano-2,5-dimethylphenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole
CID 159140365
ethane;1-methyl-5-phenoxy-3H-2,1-benzoxaborole
CID 157341473
ethane;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-(4-isocyanophenoxy)-1-methyl-3H-2,1-benzoxaborole;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile
CID 157376549
5-(4-isocyano-2,5-dimethylphenoxy)-1,4-dimethyl-3H-2,1-benzoxaborole
CID 58079890
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine
CID 88865506
5-isocyano-2-[methyl-(1-methyl-3H-2,1-benzoxaborol-5-yl)amino]benzonitrile
CID 159392743
[2-(chloromethyl)-4-(4-isocyanophenoxy)phenyl]boronic acid;1-hydroxy-5-(4-isocyanophenoxy)-3H-2,1-benzoxaborole
CID 158117231
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-[(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
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
CID 58079984
7-(4-isocyanophenyl)sulfanyl-1-methyl-3H-2,1-benzoxaborole
CID 88573562

Frequently Asked Questions

What is the IUPAC name of 5-(4-isocyanophenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole?
The IUPAC name of 5-(4-isocyanophenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole (CID 88865501) is 5-(4-isocyanophenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole.
What is the SMILES notation for 5-(4-isocyanophenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole?
The canonical SMILES for 5-(4-isocyanophenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole is [C-]#[N+]c1ccc(Oc2cc3c(cc2C)B(C)OC3)cc1.
What is the InChIKey of 5-(4-isocyanophenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole?
The InChIKey is DFTMZWVCKXPGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BNO2/c1-11-8-15-12(10-19-17(15)2)9-16(11)20-14-6-4-13(18-3)5-7-14/h4-9H,10H2,1-2H3.
What are the key properties of 5-(4-isocyanophenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole?
5-(4-isocyanophenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole has a molecular weight of 263.10 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-isocyanophenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 88865501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).