2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine

C14H11BN2O3 — CID 88865506

IUPAC2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine
SMILES[C-]#[N+]c1cnc(Oc2ccc3c(c2)COB3O)c(C)c1
InChIInChI=1S/C14H11BN2O3/c1-9-5-11(16-2)7-17-14(9)20-12-3-4-13-10(6-12)8-19-15(13)18/h3-7,18H,8H2,1H3
InChIKeyAWEQRPGAHCKRPR-UHFFFAOYSA-N
MW266.06 g/mol
LogP1.95
Rot. Bonds2

About 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine

2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine (PubChem CID 88865506) has the molecular formula C14H11BN2O3 and a molecular weight of 266.06 g/mol. Its IUPAC name is 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine.

Molecular Properties

Compound Name2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine
PubChem CID88865506
Molecular FormulaC14H11BN2O3
Molecular Weight266.06 g/mol
Exact Mass266.09
IUPAC Name2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine
SMILES[C-]#[N+]c1cnc(Oc2ccc3c(c2)COB3O)c(C)c1
InChIInChI=1S/C14H11BN2O3/c1-9-5-11(16-2)7-17-14(9)20-12-3-4-13-10(6-12)8-19-15(13)18/h3-7,18H,8H2,1H3
InChIKeyAWEQRPGAHCKRPR-UHFFFAOYSA-N
XLogP1.95
TPSA55.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.06
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine?
The IUPAC name of 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine (CID 88865506) is 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine.
What is the SMILES notation for 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine?
The canonical SMILES for 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine is [C-]#[N+]c1cnc(Oc2ccc3c(c2)COB3O)c(C)c1.
What is the InChIKey of 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine?
The InChIKey is AWEQRPGAHCKRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BN2O3/c1-9-5-11(16-2)7-17-14(9)20-12-3-4-13-10(6-12)8-19-15(13)18/h3-7,18H,8H2,1H3.
What are the key properties of 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine?
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine has a molecular weight of 266.06 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine is sourced from PubChem (CID 88865506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).