4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile

C14H10BNO3 — CID 44591583

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IUPAC4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1
InChIInChI=1S/C14H10BNO3/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-7,17H,9H2
InChIKeyUSZAGAREISWJDP-UHFFFAOYSA-N
MW251.05 g/mol
LogP1.57
Rot. Bonds2

About 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile

4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile (PubChem CID 44591583) has the molecular formula C14H10BNO3 and a molecular weight of 251.05 g/mol. Its IUPAC name is 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile.

Molecular Properties

Compound Name4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile
PubChem CID44591583
Molecular FormulaC14H10BNO3
Molecular Weight251.05 g/mol
Exact Mass251.08
IUPAC Name4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1
InChIInChI=1S/C14H10BNO3/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-7,17H,9H2
InChIKeyUSZAGAREISWJDP-UHFFFAOYSA-N
XLogP1.57
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.05
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Benzyloxybenzonitrile
CID 561371
AN-2898
CID 24806574
Benzeneacetonitrile, alpha-hydroxy-3-phenoxy-, (alphaS)-
CID 93218
4-(Benzyloxy)Phthalonitrile
CID 15569251
3-(Benzyloxy)benzonitrile
CID 561329
m-Phenoxybenzyl cyanide
CID 40075
5-Phenoxy-1,3-dihydro-2,1-benzoxaborol-1-ol
CID 22346826
3-Benzyloxyphenylacetonitrile
CID 519831
2-(Benzyloxy)benzonitrile
CID 2064024
4-[(E)-3-phenylprop-2-enoxy]benzene-1,2-dicarbonitrile
CID 57340730
1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole
CID 44591616
6-Phenoxybenzo[c][1,2]oxaborol-1(3h)-ol
CID 54587088

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile?
The IUPAC name of 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile (CID 44591583) is 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile.
What is the SMILES notation for 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile?
The canonical SMILES for 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile is N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1.
What is the InChIKey of 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile?
The InChIKey is USZAGAREISWJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BNO3/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-7,17H,9H2.
What are the key properties of 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile?
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile has a molecular weight of 251.05 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile is sourced from PubChem (CID 44591583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).