[4-[(4-(15N)cyanopyridin-1-ium-1-yl)methyl]phenyl]boronic acid

C13H12BN2O2+ — CID 166045634

IUPAC[4-[(4-(15N)cyanopyridin-1-ium-1-yl)methyl]phenyl]boronic acid
SMILES[15N]#Cc1cc[n+](Cc2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C13H12BN2O2/c15-9-11-5-7-16(8-6-11)10-12-1-3-13(4-2-12)14(17)18/h1-8,17-18H,10H2/q+1/i15+1
InChIKeyKQNLWNBUWDOKCD-XPOOIHDOSA-N
MW240.06 g/mol
LogP-0.43
Rot. Bonds3

About [4-[(4-(15N)cyanopyridin-1-ium-1-yl)methyl]phenyl]boronic acid

[4-[(4-(15N)cyanopyridin-1-ium-1-yl)methyl]phenyl]boronic acid (PubChem CID 166045634) has the molecular formula C13H12BN2O2+ and a molecular weight of 240.06 g/mol. Its IUPAC name is [4-[(4-(15N)cyanopyridin-1-ium-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(4-(15N)cyanopyridin-1-ium-1-yl)methyl]phenyl]boronic acid
PubChem CID166045634
Molecular FormulaC13H12BN2O2+
Molecular Weight240.06 g/mol
Exact Mass240.10
IUPAC Name[4-[(4-(15N)cyanopyridin-1-ium-1-yl)methyl]phenyl]boronic acid
SMILES[15N]#Cc1cc[n+](Cc2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C13H12BN2O2/c15-9-11-5-7-16(8-6-11)10-12-1-3-13(4-2-12)14(17)18/h1-8,17-18H,10H2/q+1/i15+1
InChIKeyKQNLWNBUWDOKCD-XPOOIHDOSA-N
XLogP-0.43
TPSA68.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[2-[4-[(4-cyanopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carbonitrile dibromide
CID 10531232
[4-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid
CID 158112302
4-[(4-benzylpyridin-1-ium-1-yl)methyl]benzonitrile
CID 8860240
4-[(4-benzoylpyridin-1-ium-1-yl)methyl]benzonitrile
CID 8858902
4-[[4-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzonitrile
CID 140870591
4-(isoquinolin-2-ium-2-ylmethyl)benzonitrile
CID 8829190
[4-(4-cyanophenoxy)phenyl]boronic acid
CID 23642221
1-[(4-cyano-3-methoxyphenyl)methyl]pyridin-1-ium-4-carbonitrile
CID 132819550
1-[10-(4-cyanopyridin-1-ium-1-yl)decyl]pyridin-1-ium-4-carbonitrile dibromide
CID 19745607
1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-4-carbonitrile
CID 12671949
[4-[4-(cyanomethyl)phenyl]phenyl]boronic acid
CID 163815966
[4-[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]phenyl]boronic acid
CID 142751458

Frequently Asked Questions

What is the IUPAC name of [4-[(4-(15N)cyanopyridin-1-ium-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(4-(15N)cyanopyridin-1-ium-1-yl)methyl]phenyl]boronic acid (CID 166045634) is [4-[(4-(15N)cyanopyridin-1-ium-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(4-(15N)cyanopyridin-1-ium-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(4-(15N)cyanopyridin-1-ium-1-yl)methyl]phenyl]boronic acid is [15N]#Cc1cc[n+](Cc2ccc(B(O)O)cc2)cc1.
What is the InChIKey of [4-[(4-(15N)cyanopyridin-1-ium-1-yl)methyl]phenyl]boronic acid?
The InChIKey is KQNLWNBUWDOKCD-XPOOIHDOSA-N. The full InChI is InChI=1S/C13H12BN2O2/c15-9-11-5-7-16(8-6-11)10-12-1-3-13(4-2-12)14(17)18/h1-8,17-18H,10H2/q+1/i15+1.
What are the key properties of [4-[(4-(15N)cyanopyridin-1-ium-1-yl)methyl]phenyl]boronic acid?
[4-[(4-(15N)cyanopyridin-1-ium-1-yl)methyl]phenyl]boronic acid has a molecular weight of 240.06 g/mol, XLogP of -0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-(15N)cyanopyridin-1-ium-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 166045634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).