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

C13H9BN2O3 — CID 24966976

IUPAC6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Oc2ccc3c(c2)COB3O)nc1
InChIInChI=1S/C13H9BN2O3/c15-6-9-1-4-13(16-7-9)19-11-2-3-12-10(5-11)8-18-14(12)17/h1-5,7,17H,8H2
InChIKeySOSLTXWXZNBJIP-UHFFFAOYSA-N
MW252.04 g/mol
LogP0.96
Rot. Bonds2

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

6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile (PubChem CID 24966976) has the molecular formula C13H9BN2O3 and a molecular weight of 252.04 g/mol. Its IUPAC name is 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile
PubChem CID24966976
Molecular FormulaC13H9BN2O3
Molecular Weight252.04 g/mol
Exact Mass252.07
IUPAC Name6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Oc2ccc3c(c2)COB3O)nc1
InChIInChI=1S/C13H9BN2O3/c15-6-9-1-4-13(16-7-9)19-11-2-3-12-10(5-11)8-18-14(12)17/h1-5,7,17H,8H2
InChIKeySOSLTXWXZNBJIP-UHFFFAOYSA-N
XLogP0.96
TPSA75.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.04
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 84242
CID 84242
CID 295859
CID 295859
CID 53346230
CID 53346230
CID 122604466
CID 122604466
CID 44755161
CID 44755161
CID 1484342
CID 1484342
CID 1487474
CID 1487474
CID 1488776
CID 1488776
CID 1488779
CID 1488779
CID 10935482
CID 10935482
CID 118735180
CID 118735180
CID 118735181
CID 118735181

Frequently Asked Questions

What is the IUPAC name of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile?
The IUPAC name of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile (CID 24966976) is 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile is N#Cc1ccc(Oc2ccc3c(c2)COB3O)nc1.
What is the InChIKey of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile?
The InChIKey is SOSLTXWXZNBJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BN2O3/c15-6-9-1-4-13(16-7-9)19-11-2-3-12-10(5-11)8-18-14(12)17/h1-5,7,17H,8H2.
What are the key properties of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile?
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile has a molecular weight of 252.04 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 24966976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).