1-hydroxy-3H-2,1-benzoxaborole-5-carbonitrile

C8H6BNO2 — CID 11845750

IUPAC1-hydroxy-3H-2,1-benzoxaborole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)COB2O
InChIInChI=1S/C8H6BNO2/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3,11H,5H2
InChIKeyDGIOKAFHCWJCKM-UHFFFAOYSA-N
MW158.95 g/mol
LogP-0.22
Rot. Bonds

About 1-hydroxy-3H-2,1-benzoxaborole-5-carbonitrile

1-hydroxy-3H-2,1-benzoxaborole-5-carbonitrile (PubChem CID 11845750) has the molecular formula C8H6BNO2 and a molecular weight of 158.95 g/mol. Its IUPAC name is 1-hydroxy-3H-2,1-benzoxaborole-5-carbonitrile.

Molecular Properties

Compound Name1-hydroxy-3H-2,1-benzoxaborole-5-carbonitrile
PubChem CID11845750
Molecular FormulaC8H6BNO2
Molecular Weight158.95 g/mol
Exact Mass159.05
IUPAC Name1-hydroxy-3H-2,1-benzoxaborole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)COB2O
InChIInChI=1S/C8H6BNO2/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3,11H,5H2
InChIKeyDGIOKAFHCWJCKM-UHFFFAOYSA-N
XLogP-0.22
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.95
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-hydroxy-3H-2,1-benzoxaborole-5-carbonitrile?
The IUPAC name of 1-hydroxy-3H-2,1-benzoxaborole-5-carbonitrile (CID 11845750) is 1-hydroxy-3H-2,1-benzoxaborole-5-carbonitrile.
What is the SMILES notation for 1-hydroxy-3H-2,1-benzoxaborole-5-carbonitrile?
The canonical SMILES for 1-hydroxy-3H-2,1-benzoxaborole-5-carbonitrile is N#Cc1ccc2c(c1)COB2O.
What is the InChIKey of 1-hydroxy-3H-2,1-benzoxaborole-5-carbonitrile?
The InChIKey is DGIOKAFHCWJCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BNO2/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3,11H,5H2.
What are the key properties of 1-hydroxy-3H-2,1-benzoxaborole-5-carbonitrile?
1-hydroxy-3H-2,1-benzoxaborole-5-carbonitrile has a molecular weight of 158.95 g/mol, XLogP of -0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3H-2,1-benzoxaborole-5-carbonitrile is sourced from PubChem (CID 11845750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).