2-isocyano-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;methane;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-4-carbonitrile

C57H48B4N8O8 — CID 158031765

IUPAC2-isocyano-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;methane;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-4-carbonitrile
SMILESC.CB1OCc2cc(Oc3cc(C#N)ccn3)ccc21.CB1OCc2cc(Oc3ncccc3C#N)ccc21.[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3C)nc1.[C-]#[N+]c1cccc(Oc2ccc3c(c2)COB3C)n1
InChIInChI=1S/4C14H11BN2O2.CH4/c1-15-13-5-4-12(7-10(13)9-18-15)19-14-6-3-11(16-2)8-17-14;1-15-12-7-6-11(8-10(12)9-18-15)19-14-5-3-4-13(16-2)17-14;1-15-13-3-2-12(7-11(13)9-18-15)19-14-6-10(8-16)4-5-17-14;1-15-13-5-4-12(7-11(13)9-18-15)19-14-10(8-16)3-2-6-17-14;/h2*3-8H,9H2,1H3;2*2-7H,9H2,1H3;1H4
InChIKeyFHGMAHGRAPRYLA-UHFFFAOYSA-N
MW1016.31 g/mol
LogP10.41
Rot. Bonds8

About 2-isocyano-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;methane;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-4-carbonitrile

2-isocyano-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;methane;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-4-carbonitrile (PubChem CID 158031765) has the molecular formula C57H48B4N8O8 and a molecular weight of 1016.31 g/mol. Its IUPAC name is 2-isocyano-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;methane;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-isocyano-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;methane;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-4-carbonitrile
PubChem CID158031765
Molecular FormulaC57H48B4N8O8
Molecular Weight1016.31 g/mol
Exact Mass1016.40
IUPAC Name2-isocyano-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;methane;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-4-carbonitrile
SMILESC.CB1OCc2cc(Oc3cc(C#N)ccn3)ccc21.CB1OCc2cc(Oc3ncccc3C#N)ccc21.[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3C)nc1.[C-]#[N+]c1cccc(Oc2ccc3c(c2)COB3C)n1
InChIInChI=1S/4C14H11BN2O2.CH4/c1-15-13-5-4-12(7-10(13)9-18-15)19-14-6-3-11(16-2)8-17-14;1-15-12-7-6-11(8-10(12)9-18-15)19-14-5-3-4-13(16-2)17-14;1-15-13-3-2-12(7-11(13)9-18-15)19-14-6-10(8-16)4-5-17-14;1-15-13-5-4-12(7-11(13)9-18-15)19-14-10(8-16)3-2-6-17-14;/h2*3-8H,9H2,1H3;2*2-7H,9H2,1H3;1H4
InChIKeyFHGMAHGRAPRYLA-UHFFFAOYSA-N
XLogP10.41
TPSA181.70 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.31
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-isocyano-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;methane;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-4-carbonitrile with MolForge

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Related Compounds

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
6-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile
CID 58080043
2-methyl-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;3-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;1-methyl-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(3-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(4-methylphenoxy)-3H-2,1-benzoxaborole
CID 159159444
2-(3-cyanophenoxy)pyridine-3-carbonitrile
CID 24692068
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-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine
CID 71279066
2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-6-isocyanopyridine;[6-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-pyridinyl]methanamine;methane;hydrochloride
CID 159082640
9-[6-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)oxy-2-pyridinyl]carbazole-3-carbonitrile
CID 140906288
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylpyridine-3-carbonitrile
CID 58080016
2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate
CID 67439657
2-(4-bromo-3-methylphenoxy)pyridine-4-carbonitrile
CID 83132770

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;methane;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-4-carbonitrile?
The IUPAC name of 2-isocyano-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;methane;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-4-carbonitrile (CID 158031765) is 2-isocyano-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;methane;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-4-carbonitrile.
What is the SMILES notation for 2-isocyano-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;methane;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-4-carbonitrile?
The canonical SMILES for 2-isocyano-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;methane;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-4-carbonitrile is C.CB1OCc2cc(Oc3cc(C#N)ccn3)ccc21.CB1OCc2cc(Oc3ncccc3C#N)ccc21.[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3C)nc1.[C-]#[N+]c1cccc(Oc2ccc3c(c2)COB3C)n1.
What is the InChIKey of 2-isocyano-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;methane;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-4-carbonitrile?
The InChIKey is FHGMAHGRAPRYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C14H11BN2O2.CH4/c1-15-13-5-4-12(7-10(13)9-18-15)19-14-6-3-11(16-2)8-17-14;1-15-12-7-6-11(8-10(12)9-18-15)19-14-5-3-4-13(16-2)17-14;1-15-13-3-2-12(7-11(13)9-18-15)19-14-6-10(8-16)4-5-17-14;1-15-13-5-4-12(7-11(13)9-18-15)19-14-10(8-16)3-2-6-17-14;/h2*3-8H,9H2,1H3;2*2-7H,9H2,1H3;1H4.
What are the key properties of 2-isocyano-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;methane;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-4-carbonitrile?
2-isocyano-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;methane;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-4-carbonitrile has a molecular weight of 1016.31 g/mol, XLogP of 10.41, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;methane;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile;2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-4-carbonitrile is sourced from PubChem (CID 158031765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).