(2-cyanophenyl)boronic acid;ethanol

C9H12BNO3 — CID 160719925

IUPAC(2-cyanophenyl)boronic acid;ethanol
SMILESCCO.N#Cc1ccccc1B(O)O
InChIInChI=1S/C7H6BNO2.C2H6O/c9-5-6-3-1-2-4-7(6)8(10)11;1-2-3/h1-4,10-11H;3H,2H2,1H3
InChIKeyRSYVPWKKCSBIPM-UHFFFAOYSA-N
MW193.01 g/mol
LogP-0.76
Rot. Bonds1

About (2-cyanophenyl)boronic acid;ethanol

(2-cyanophenyl)boronic acid;ethanol (PubChem CID 160719925) has the molecular formula C9H12BNO3 and a molecular weight of 193.01 g/mol. Its IUPAC name is (2-cyanophenyl)boronic acid;ethanol.

Molecular Properties

Compound Name(2-cyanophenyl)boronic acid;ethanol
PubChem CID160719925
Molecular FormulaC9H12BNO3
Molecular Weight193.01 g/mol
Exact Mass193.09
IUPAC Name(2-cyanophenyl)boronic acid;ethanol
SMILESCCO.N#Cc1ccccc1B(O)O
InChIInChI=1S/C7H6BNO2.C2H6O/c9-5-6-3-1-2-4-7(6)8(10)11;1-2-3/h1-4,10-11H;3H,2H2,1H3
InChIKeyRSYVPWKKCSBIPM-UHFFFAOYSA-N
XLogP-0.76
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.01
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-cyanophenyl)methoxy]phenyl]boronic acid
CID 43145286
2-dihexoxyboranylbenzonitrile
CID 140624047
benzene-1,2-dicarbonitrile;dihydrochloride
CID 66675666
azane;benzene-1,2-dicarbonitrile
CID 141338892
benzene-1,2-dicarbonitrile;tetrahydrofluoride
CID 174356358
[2-[(3-cyano-4-fluorophenyl)methoxy]phenyl]boronic acid
CID 107882689
[4-cyano-2,3-bis(ethenyl)phenyl]boronic acid
CID 145379408
2-[1-hydroxypropan-2-yl(methyl)amino]benzonitrile
CID 104551916
benzene-1,2-dicarbonitrile;palladium(2+);dichloride
CID 175388598
2-methylbenzonitrile
CID 162098401
acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen
CID 174519097
(4-cyano-3-ethyl-2-trimethylsilylphenyl)boronic acid
CID 154211264

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)boronic acid;ethanol?
The IUPAC name of (2-cyanophenyl)boronic acid;ethanol (CID 160719925) is (2-cyanophenyl)boronic acid;ethanol.
What is the SMILES notation for (2-cyanophenyl)boronic acid;ethanol?
The canonical SMILES for (2-cyanophenyl)boronic acid;ethanol is CCO.N#Cc1ccccc1B(O)O.
What is the InChIKey of (2-cyanophenyl)boronic acid;ethanol?
The InChIKey is RSYVPWKKCSBIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BNO2.C2H6O/c9-5-6-3-1-2-4-7(6)8(10)11;1-2-3/h1-4,10-11H;3H,2H2,1H3.
What are the key properties of (2-cyanophenyl)boronic acid;ethanol?
(2-cyanophenyl)boronic acid;ethanol has a molecular weight of 193.01 g/mol, XLogP of -0.76, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)boronic acid;ethanol is sourced from PubChem (CID 160719925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).