2-(4-cyanophenyl)ethylboronic acid

C9H10BNO2 — CID 130141908

IUPAC2-(4-cyanophenyl)ethylboronic acid
SMILESN#Cc1ccc(CCB(O)O)cc1
InChIInChI=1S/C9H10BNO2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-4,12-13H,5-6H2
InChIKeyZUFYTQOKUDNDKC-UHFFFAOYSA-N
MW175.00 g/mol
LogP0.57
Rot. Bonds3

About 2-(4-cyanophenyl)ethylboronic acid

2-(4-cyanophenyl)ethylboronic acid (PubChem CID 130141908) has the molecular formula C9H10BNO2 and a molecular weight of 175.00 g/mol. Its IUPAC name is 2-(4-cyanophenyl)ethylboronic acid.

Molecular Properties

Compound Name2-(4-cyanophenyl)ethylboronic acid
PubChem CID130141908
Molecular FormulaC9H10BNO2
Molecular Weight175.00 g/mol
Exact Mass175.08
IUPAC Name2-(4-cyanophenyl)ethylboronic acid
SMILESN#Cc1ccc(CCB(O)O)cc1
InChIInChI=1S/C9H10BNO2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-4,12-13H,5-6H2
InChIKeyZUFYTQOKUDNDKC-UHFFFAOYSA-N
XLogP0.57
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.00
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroxyethyl)benzonitrile
CID 2800815
4-(3-cyanopropyl)benzonitrile
CID 83927462
4-(3-hydroxybutyl)benzonitrile
CID 115110861
azane;benzene-1,4-dicarbonitrile
CID 174336566
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
4-[4-(2-sulfanylethyl)phenyl]benzonitrile
CID 101455253
4-(8-phenyloctyl)benzonitrile
CID 21257462
2-(4-cyanophenyl)ethylcarbamic acid
CID 67243316
4-heptylbenzonitrile
CID 575863
4-(5-aminopentyl)benzonitrile
CID 19004238
4-[2-(methylamino)ethyl]benzonitrile;hydrochloride
CID 134690729
4-but-3-enylbenzonitrile;4-(4-hydroxybutyl)benzonitrile
CID 160955295

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)ethylboronic acid?
The IUPAC name of 2-(4-cyanophenyl)ethylboronic acid (CID 130141908) is 2-(4-cyanophenyl)ethylboronic acid.
What is the SMILES notation for 2-(4-cyanophenyl)ethylboronic acid?
The canonical SMILES for 2-(4-cyanophenyl)ethylboronic acid is N#Cc1ccc(CCB(O)O)cc1.
What is the InChIKey of 2-(4-cyanophenyl)ethylboronic acid?
The InChIKey is ZUFYTQOKUDNDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BNO2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-4,12-13H,5-6H2.
What are the key properties of 2-(4-cyanophenyl)ethylboronic acid?
2-(4-cyanophenyl)ethylboronic acid has a molecular weight of 175.00 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)ethylboronic acid is sourced from PubChem (CID 130141908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).