(4-cyanophenyl)boronic acid;4-(4-hydroxy-3-methoxyphenyl)benzonitrile

C21H17BN2O4 — CID 159439294

IUPAC(4-cyanophenyl)boronic acid;4-(4-hydroxy-3-methoxyphenyl)benzonitrile
SMILESCOc1cc(-c2ccc(C#N)cc2)ccc1O.N#Cc1ccc(B(O)O)cc1
InChIInChI=1S/C14H11NO2.C7H6BNO2/c1-17-14-8-12(6-7-13(14)16)11-4-2-10(9-15)3-5-11;9-5-6-1-3-7(4-2-6)8(10)11/h2-8,16H,1H3;1-4,10-11H
InChIKeyLRYULIBBDXZNCZ-UHFFFAOYSA-N
MW372.19 g/mol
LogP2.18
Rot. Bonds3

About (4-cyanophenyl)boronic acid;4-(4-hydroxy-3-methoxyphenyl)benzonitrile

(4-cyanophenyl)boronic acid;4-(4-hydroxy-3-methoxyphenyl)benzonitrile (PubChem CID 159439294) has the molecular formula C21H17BN2O4 and a molecular weight of 372.19 g/mol. Its IUPAC name is (4-cyanophenyl)boronic acid;4-(4-hydroxy-3-methoxyphenyl)benzonitrile.

Molecular Properties

Compound Name(4-cyanophenyl)boronic acid;4-(4-hydroxy-3-methoxyphenyl)benzonitrile
PubChem CID159439294
Molecular FormulaC21H17BN2O4
Molecular Weight372.19 g/mol
Exact Mass372.13
IUPAC Name(4-cyanophenyl)boronic acid;4-(4-hydroxy-3-methoxyphenyl)benzonitrile
SMILESCOc1cc(-c2ccc(C#N)cc2)ccc1O.N#Cc1ccc(B(O)O)cc1
InChIInChI=1S/C14H11NO2.C7H6BNO2/c1-17-14-8-12(6-7-13(14)16)11-4-2-10(9-15)3-5-11;9-5-6-1-3-7(4-2-6)8(10)11/h2-8,16H,1H3;1-4,10-11H
InChIKeyLRYULIBBDXZNCZ-UHFFFAOYSA-N
XLogP2.18
TPSA117.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.19
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (4-cyanophenyl)boronic acid;4-(4-hydroxy-3-methoxyphenyl)benzonitrile?
The IUPAC name of (4-cyanophenyl)boronic acid;4-(4-hydroxy-3-methoxyphenyl)benzonitrile (CID 159439294) is (4-cyanophenyl)boronic acid;4-(4-hydroxy-3-methoxyphenyl)benzonitrile.
What is the SMILES notation for (4-cyanophenyl)boronic acid;4-(4-hydroxy-3-methoxyphenyl)benzonitrile?
The canonical SMILES for (4-cyanophenyl)boronic acid;4-(4-hydroxy-3-methoxyphenyl)benzonitrile is COc1cc(-c2ccc(C#N)cc2)ccc1O.N#Cc1ccc(B(O)O)cc1.
What is the InChIKey of (4-cyanophenyl)boronic acid;4-(4-hydroxy-3-methoxyphenyl)benzonitrile?
The InChIKey is LRYULIBBDXZNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2.C7H6BNO2/c1-17-14-8-12(6-7-13(14)16)11-4-2-10(9-15)3-5-11;9-5-6-1-3-7(4-2-6)8(10)11/h2-8,16H,1H3;1-4,10-11H.
What are the key properties of (4-cyanophenyl)boronic acid;4-(4-hydroxy-3-methoxyphenyl)benzonitrile?
(4-cyanophenyl)boronic acid;4-(4-hydroxy-3-methoxyphenyl)benzonitrile has a molecular weight of 372.19 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)boronic acid;4-(4-hydroxy-3-methoxyphenyl)benzonitrile is sourced from PubChem (CID 159439294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).