5-isocyano-2-[methyl-(1-methyl-3H-2,1-benzoxaborol-5-yl)amino]benzonitrile

C17H14BN3O — CID 159392743

IUPAC5-isocyano-2-[methyl-(1-methyl-3H-2,1-benzoxaborol-5-yl)amino]benzonitrile
SMILES[C-]#[N+]c1ccc(N(C)c2ccc3c(c2)COB3C)c(C#N)c1
InChIInChI=1S/C17H14BN3O/c1-18-16-6-5-15(9-13(16)11-22-18)21(3)17-7-4-14(20-2)8-12(17)10-19/h4-9H,11H2,1,3H3
InChIKeyGPQXJKACHPWFGB-UHFFFAOYSA-N
MW287.13 g/mol
LogP3.24
Rot. Bonds2

About 5-isocyano-2-[methyl-(1-methyl-3H-2,1-benzoxaborol-5-yl)amino]benzonitrile

5-isocyano-2-[methyl-(1-methyl-3H-2,1-benzoxaborol-5-yl)amino]benzonitrile (PubChem CID 159392743) has the molecular formula C17H14BN3O and a molecular weight of 287.13 g/mol. Its IUPAC name is 5-isocyano-2-[methyl-(1-methyl-3H-2,1-benzoxaborol-5-yl)amino]benzonitrile.

Molecular Properties

Compound Name5-isocyano-2-[methyl-(1-methyl-3H-2,1-benzoxaborol-5-yl)amino]benzonitrile
PubChem CID159392743
Molecular FormulaC17H14BN3O
Molecular Weight287.13 g/mol
Exact Mass287.12
IUPAC Name5-isocyano-2-[methyl-(1-methyl-3H-2,1-benzoxaborol-5-yl)amino]benzonitrile
SMILES[C-]#[N+]c1ccc(N(C)c2ccc3c(c2)COB3C)c(C#N)c1
InChIInChI=1S/C17H14BN3O/c1-18-16-6-5-15(9-13(16)11-22-18)21(3)17-7-4-14(20-2)8-12(17)10-19/h4-9H,11H2,1,3H3
InChIKeyGPQXJKACHPWFGB-UHFFFAOYSA-N
XLogP3.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 53.24
H-Bond Donors ≤ 50
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

6-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile
CID 58080043
5-(4-isocyanophenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole
CID 88865501
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-[(3,4-diisocyanophenyl)methyl]-1-methyl-3H-2,1-benzoxaborole
CID 167596794
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
N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-isocyano-N,4-dimethylpyridin-2-amine
CID 58333218
2-(4-cyano-N-methylanilino)-5-fluorobenzonitrile
CID 63673596
5-chloro-2-(N,4-dimethylanilino)benzonitrile
CID 63511822
1-hydroxy-5-[(4-isocyanophenyl)methyl]-3H-2,1-benzoxaborole
CID 123320807
2-fluoro-4-isocyanobenzonitrile
CID 58972991
5-amino-2-(N-methylanilino)benzonitrile
CID 61285979
5-(4-isocyano-2,5-dimethylphenoxy)-1,4-dimethyl-3H-2,1-benzoxaborole
CID 58079890

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2-[methyl-(1-methyl-3H-2,1-benzoxaborol-5-yl)amino]benzonitrile?
The IUPAC name of 5-isocyano-2-[methyl-(1-methyl-3H-2,1-benzoxaborol-5-yl)amino]benzonitrile (CID 159392743) is 5-isocyano-2-[methyl-(1-methyl-3H-2,1-benzoxaborol-5-yl)amino]benzonitrile.
What is the SMILES notation for 5-isocyano-2-[methyl-(1-methyl-3H-2,1-benzoxaborol-5-yl)amino]benzonitrile?
The canonical SMILES for 5-isocyano-2-[methyl-(1-methyl-3H-2,1-benzoxaborol-5-yl)amino]benzonitrile is [C-]#[N+]c1ccc(N(C)c2ccc3c(c2)COB3C)c(C#N)c1.
What is the InChIKey of 5-isocyano-2-[methyl-(1-methyl-3H-2,1-benzoxaborol-5-yl)amino]benzonitrile?
The InChIKey is GPQXJKACHPWFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BN3O/c1-18-16-6-5-15(9-13(16)11-22-18)21(3)17-7-4-14(20-2)8-12(17)10-19/h4-9H,11H2,1,3H3.
What are the key properties of 5-isocyano-2-[methyl-(1-methyl-3H-2,1-benzoxaborol-5-yl)amino]benzonitrile?
5-isocyano-2-[methyl-(1-methyl-3H-2,1-benzoxaborol-5-yl)amino]benzonitrile has a molecular weight of 287.13 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-2-[methyl-(1-methyl-3H-2,1-benzoxaborol-5-yl)amino]benzonitrile is sourced from PubChem (CID 159392743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).