(5-cyano-1-benzofuran-2-yl)boronic acid

C9H6BNO3 — CID 66787891

IUPAC(5-cyano-1-benzofuran-2-yl)boronic acid
SMILESN#Cc1ccc2oc(B(O)O)cc2c1
InChIInChI=1S/C9H6BNO3/c11-5-6-1-2-8-7(3-6)4-9(14-8)10(12)13/h1-4,12-13H
InChIKeyMXLRCFQFPPZZOR-UHFFFAOYSA-N
MW186.96 g/mol
LogP-0.02
Rot. Bonds1

About (5-cyano-1-benzofuran-2-yl)boronic acid

(5-cyano-1-benzofuran-2-yl)boronic acid (PubChem CID 66787891) has the molecular formula C9H6BNO3 and a molecular weight of 186.96 g/mol. Its IUPAC name is (5-cyano-1-benzofuran-2-yl)boronic acid.

Molecular Properties

Compound Name(5-cyano-1-benzofuran-2-yl)boronic acid
PubChem CID66787891
Molecular FormulaC9H6BNO3
Molecular Weight186.96 g/mol
Exact Mass187.04
IUPAC Name(5-cyano-1-benzofuran-2-yl)boronic acid
SMILESN#Cc1ccc2oc(B(O)O)cc2c1
InChIInChI=1S/C9H6BNO3/c11-5-6-1-2-8-7(3-6)4-9(14-8)10(12)13/h1-4,12-13H
InChIKeyMXLRCFQFPPZZOR-UHFFFAOYSA-N
XLogP-0.02
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.96
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-benzofuran-5-carbonitrile
CID 54043568
2-(4-phenylphenyl)-1-benzofuran-5-carbonitrile
CID 135058554
2-butyl-1-benzofuran-5-carbonitrile
CID 69361525
2-[2-[4-(hydroxymethyl)phenyl]ethenyl]-1-benzofuran-5-carbonitrile
CID 54093245
[(5-cyano-1-benzofuran-2-yl)methylideneamino]urea
CID 86026614
anthracene-2,6-dicarbonitrile
CID 89012264
8-fluorodibenzofuran-2-carbonitrile
CID 153329356
(2S)-2-[1-(5-cyano-1-benzofuran-2-yl)ethylamino]-3-methylbutanamide
CID 67603844
4-[1-hydroxy-1-(5-methyl-1-benzofuran-2-yl)ethyl]benzonitrile
CID 114724520
(4-cyano-2-propan-2-ylphenyl)boronic acid
CID 156667086
8-methyldibenzofuran-2-carbonitrile
CID 118232593
(4-cyano-2-fluorophenoxy)boronic acid
CID 142767760

Frequently Asked Questions

What is the IUPAC name of (5-cyano-1-benzofuran-2-yl)boronic acid?
The IUPAC name of (5-cyano-1-benzofuran-2-yl)boronic acid (CID 66787891) is (5-cyano-1-benzofuran-2-yl)boronic acid.
What is the SMILES notation for (5-cyano-1-benzofuran-2-yl)boronic acid?
The canonical SMILES for (5-cyano-1-benzofuran-2-yl)boronic acid is N#Cc1ccc2oc(B(O)O)cc2c1.
What is the InChIKey of (5-cyano-1-benzofuran-2-yl)boronic acid?
The InChIKey is MXLRCFQFPPZZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BNO3/c11-5-6-1-2-8-7(3-6)4-9(14-8)10(12)13/h1-4,12-13H.
What are the key properties of (5-cyano-1-benzofuran-2-yl)boronic acid?
(5-cyano-1-benzofuran-2-yl)boronic acid has a molecular weight of 186.96 g/mol, XLogP of -0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-1-benzofuran-2-yl)boronic acid is sourced from PubChem (CID 66787891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).