4-[[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]methyl]benzonitrile

C15H13BN2O2 — CID 145262355

IUPAC4-[[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C15H13BN2O2/c17-8-11-1-3-12(4-2-11)9-18-14-6-5-13-10-20-16(19)15(13)7-14/h1-7,18-19H,9-10H2
InChIKeyFJRFWJVFKLLXHC-UHFFFAOYSA-N
MW264.09 g/mol
LogP1.39
Rot. Bonds3

About 4-[[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]methyl]benzonitrile

4-[[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]methyl]benzonitrile (PubChem CID 145262355) has the molecular formula C15H13BN2O2 and a molecular weight of 264.09 g/mol. Its IUPAC name is 4-[[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]methyl]benzonitrile
PubChem CID145262355
Molecular FormulaC15H13BN2O2
Molecular Weight264.09 g/mol
Exact Mass264.11
IUPAC Name4-[[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C15H13BN2O2/c17-8-11-1-3-12(4-2-11)9-18-14-6-5-13-10-20-16(19)15(13)7-14/h1-7,18-19H,9-10H2
InChIKeyFJRFWJVFKLLXHC-UHFFFAOYSA-N
XLogP1.39
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.09
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]methyl]benzonitrile (CID 145262355) is 4-[[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]methyl]benzonitrile is N#Cc1ccc(CNc2ccc3c(c2)B(O)OC3)cc1.
What is the InChIKey of 4-[[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]methyl]benzonitrile?
The InChIKey is FJRFWJVFKLLXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BN2O2/c17-8-11-1-3-12(4-2-11)9-18-14-6-5-13-10-20-16(19)15(13)7-14/h1-7,18-19H,9-10H2.
What are the key properties of 4-[[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]methyl]benzonitrile?
4-[[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]methyl]benzonitrile has a molecular weight of 264.09 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 145262355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).