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

C15H10BN3O2 — CID 58080043

IUPAC6-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile
SMILES[C-]#[N+]c1ccc(C#N)c(Oc2ccc3c(c2)COB3C)n1
InChIInChI=1S/C15H10BN3O2/c1-16-13-5-4-12(7-11(13)9-20-16)21-15-10(8-17)3-6-14(18-2)19-15/h3-7H,9H2,1H3
InChIKeyAUIVTKSTWNZWIR-UHFFFAOYSA-N
MW275.08 g/mol
LogP2.65
Rot. Bonds2

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

6-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile (PubChem CID 58080043) has the molecular formula C15H10BN3O2 and a molecular weight of 275.08 g/mol. Its IUPAC name is 6-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile
PubChem CID58080043
Molecular FormulaC15H10BN3O2
Molecular Weight275.08 g/mol
Exact Mass275.09
IUPAC Name6-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile
SMILES[C-]#[N+]c1ccc(C#N)c(Oc2ccc3c(c2)COB3C)n1
InChIInChI=1S/C15H10BN3O2/c1-16-13-5-4-12(7-11(13)9-20-16)21-15-10(8-17)3-6-14(18-2)19-15/h3-7H,9H2,1H3
InChIKeyAUIVTKSTWNZWIR-UHFFFAOYSA-N
XLogP2.65
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.08
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylpyridine-3-carbonitrile
CID 58080016
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
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
ethane;1-methyl-5-phenoxy-3H-2,1-benzoxaborole
CID 157341473
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]-6-(3-oxobutoxy)pyridine-3,5-dicarbonitrile
CID 90113370
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(2-propan-2-yloxyethoxy)pyridine-3,5-dicarbonitrile
CID 66726512
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine
CID 88865506
2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate
CID 67439657
5-(4-isocyanophenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole
CID 88865501
2-[(3,3-dideuterio-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile
CID 140647218
2-[[6-[4-[4-[4-[[6-(2-acetyloxyethoxy)-5-cyano-2-pyridinyl]oxy]-2-(hydroxymethyl)phenyl]-6-[4-[[6-(2-acetyloxyethoxy)-5-isocyano-2-pyridinyl]oxy]-2-(hydroxymethyl)phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-3-(hydroxymethyl)phenoxy]-3-cyano-2-pyridinyl]oxy]ethyl acetate;2-[[6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-pyridinyl]oxy]ethyl acetate
CID 159542786

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile?
The IUPAC name of 6-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile (CID 58080043) is 6-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 6-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile?
The canonical SMILES for 6-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile is [C-]#[N+]c1ccc(C#N)c(Oc2ccc3c(c2)COB3C)n1.
What is the InChIKey of 6-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile?
The InChIKey is AUIVTKSTWNZWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BN3O2/c1-16-13-5-4-12(7-11(13)9-20-16)21-15-10(8-17)3-6-14(18-2)19-15/h3-7H,9H2,1H3.
What are the key properties of 6-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile?
6-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile has a molecular weight of 275.08 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 58080043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).