[4-[(5-cyanopyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid

C15H12BN3O2 — CID 155710950

IUPAC[4-[(5-cyanopyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid
SMILESN#Cc1ccc2c(ccn2Cc2ccc(B(O)O)cc2)n1
InChIInChI=1S/C15H12BN3O2/c17-9-13-5-6-15-14(18-13)7-8-19(15)10-11-1-3-12(4-2-11)16(20)21/h1-8,20-21H,10H2
InChIKeyXQUWUWVLWAWAGZ-UHFFFAOYSA-N
MW277.09 g/mol
LogP0.64
Rot. Bonds3

About [4-[(5-cyanopyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid

[4-[(5-cyanopyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid (PubChem CID 155710950) has the molecular formula C15H12BN3O2 and a molecular weight of 277.09 g/mol. Its IUPAC name is [4-[(5-cyanopyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(5-cyanopyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid
PubChem CID155710950
Molecular FormulaC15H12BN3O2
Molecular Weight277.09 g/mol
Exact Mass277.10
IUPAC Name[4-[(5-cyanopyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid
SMILESN#Cc1ccc2c(ccn2Cc2ccc(B(O)O)cc2)n1
InChIInChI=1S/C15H12BN3O2/c17-9-13-5-6-15-14(18-13)7-8-19(15)10-11-1-3-12(4-2-11)16(20)21/h1-8,20-21H,10H2
InChIKeyXQUWUWVLWAWAGZ-UHFFFAOYSA-N
XLogP0.64
TPSA82.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.09
LogP ≤ 50.64
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

[4-(pyrrolo[3,2-b]pyridin-1-ylmethyl)phenyl]boronic acid
CID 155710915
[4-[(5-cyanoimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid
CID 169006263
(1-benzylindol-5-yl)boronic acid
CID 134128465
1-benzylpyrrolo[2,3-b]pyridine-6-carbonitrile
CID 90133488
1-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid
CID 155710935
4-[(5-cyanoimidazo[4,5-b]pyridin-3-yl)methyl]benzenesulfinic acid
CID 155206085
4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzonitrile
CID 102912614
[4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid
CID 62962134
1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 70923311
6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]pyridine-2-carbonitrile
CID 118427625
[4-(pyrazol-1-ylmethyl)phenyl]boronic acid
CID 3698707
3-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-carbonitrile
CID 153398267

Frequently Asked Questions

What is the IUPAC name of [4-[(5-cyanopyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(5-cyanopyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid (CID 155710950) is [4-[(5-cyanopyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(5-cyanopyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(5-cyanopyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid is N#Cc1ccc2c(ccn2Cc2ccc(B(O)O)cc2)n1.
What is the InChIKey of [4-[(5-cyanopyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid?
The InChIKey is XQUWUWVLWAWAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BN3O2/c17-9-13-5-6-15-14(18-13)7-8-19(15)10-11-1-3-12(4-2-11)16(20)21/h1-8,20-21H,10H2.
What are the key properties of [4-[(5-cyanopyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid?
[4-[(5-cyanopyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid has a molecular weight of 277.09 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-cyanopyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 155710950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).