(3,4,5-tricyanophenyl)boronic acid

C9H4BN3O2 — CID 130141628

IUPAC(3,4,5-tricyanophenyl)boronic acid
SMILESN#Cc1cc(B(O)O)cc(C#N)c1C#N
InChIInChI=1S/C9H4BN3O2/c11-3-6-1-8(10(14)15)2-7(4-12)9(6)5-13/h1-2,14-15H
InChIKeyAHEQXTOTHQWSMZ-UHFFFAOYSA-N
MW196.96 g/mol
LogP-1.02
Rot. Bonds1

About (3,4,5-tricyanophenyl)boronic acid

(3,4,5-tricyanophenyl)boronic acid (PubChem CID 130141628) has the molecular formula C9H4BN3O2 and a molecular weight of 196.96 g/mol. Its IUPAC name is (3,4,5-tricyanophenyl)boronic acid.

Molecular Properties

Compound Name(3,4,5-tricyanophenyl)boronic acid
PubChem CID130141628
Molecular FormulaC9H4BN3O2
Molecular Weight196.96 g/mol
Exact Mass197.04
IUPAC Name(3,4,5-tricyanophenyl)boronic acid
SMILESN#Cc1cc(B(O)O)cc(C#N)c1C#N
InChIInChI=1S/C9H4BN3O2/c11-3-6-1-8(10(14)15)2-7(4-12)9(6)5-13/h1-2,14-15H
InChIKeyAHEQXTOTHQWSMZ-UHFFFAOYSA-N
XLogP-1.02
TPSA111.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.96
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-cyano-4,5-dimethylphenyl)boronic acid
CID 167728304
(5-cyano-6-oxo-1H-pyridin-3-yl)boronic acid
CID 91882730
3,4,5-tricyanobenzenethiolate
CID 139250353
3,4,5-trimethoxybenzene-1,2-dicarbonitrile
CID 162965127
(5-cyanonaphthalen-2-yl)boronic acid
CID 133057282
(3-cyano-4-propoxyphenyl)boronic acid
CID 53439493
benzene-1,2,4,5-tetracarbonitrile
CID 12838
CID 90215939
CID 90215939
[3-(aminomethyl)-5-cyanophenyl]boronic acid
CID 162422134
5-sulfanylbenzene-1,2,3,4-tetracarbonitrile
CID 139892615
3-bicyclo[3.1.0]hexa-1(6),2,4-trienylboronic acid
CID 123375323
4-chloro-3,5-dihydroxybenzene-1,2-dicarbonitrile
CID 150094247

Frequently Asked Questions

What is the IUPAC name of (3,4,5-tricyanophenyl)boronic acid?
The IUPAC name of (3,4,5-tricyanophenyl)boronic acid (CID 130141628) is (3,4,5-tricyanophenyl)boronic acid.
What is the SMILES notation for (3,4,5-tricyanophenyl)boronic acid?
The canonical SMILES for (3,4,5-tricyanophenyl)boronic acid is N#Cc1cc(B(O)O)cc(C#N)c1C#N.
What is the InChIKey of (3,4,5-tricyanophenyl)boronic acid?
The InChIKey is AHEQXTOTHQWSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BN3O2/c11-3-6-1-8(10(14)15)2-7(4-12)9(6)5-13/h1-2,14-15H.
What are the key properties of (3,4,5-tricyanophenyl)boronic acid?
(3,4,5-tricyanophenyl)boronic acid has a molecular weight of 196.96 g/mol, XLogP of -1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-tricyanophenyl)boronic acid is sourced from PubChem (CID 130141628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).