[3-(aminomethyl)-5-cyanophenyl]boronic acid

C8H9BN2O2 — CID 162422134

IUPAC[3-(aminomethyl)-5-cyanophenyl]boronic acid
SMILESN#Cc1cc(CN)cc(B(O)O)c1
InChIInChI=1S/C8H9BN2O2/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3,12-13H,4,10H2
InChIKeyHUQRNESUTCDNAR-UHFFFAOYSA-N
MW175.98 g/mol
LogP-1.30
Rot. Bonds2

About [3-(aminomethyl)-5-cyanophenyl]boronic acid

[3-(aminomethyl)-5-cyanophenyl]boronic acid (PubChem CID 162422134) has the molecular formula C8H9BN2O2 and a molecular weight of 175.98 g/mol. Its IUPAC name is [3-(aminomethyl)-5-cyanophenyl]boronic acid.

Molecular Properties

Compound Name[3-(aminomethyl)-5-cyanophenyl]boronic acid
PubChem CID162422134
Molecular FormulaC8H9BN2O2
Molecular Weight175.98 g/mol
Exact Mass176.08
IUPAC Name[3-(aminomethyl)-5-cyanophenyl]boronic acid
SMILESN#Cc1cc(CN)cc(B(O)O)c1
InChIInChI=1S/C8H9BN2O2/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3,12-13H,4,10H2
InChIKeyHUQRNESUTCDNAR-UHFFFAOYSA-N
XLogP-1.30
TPSA90.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.98
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 [3-(aminomethyl)-5-cyanophenyl]boronic acid?
The IUPAC name of [3-(aminomethyl)-5-cyanophenyl]boronic acid (CID 162422134) is [3-(aminomethyl)-5-cyanophenyl]boronic acid.
What is the SMILES notation for [3-(aminomethyl)-5-cyanophenyl]boronic acid?
The canonical SMILES for [3-(aminomethyl)-5-cyanophenyl]boronic acid is N#Cc1cc(CN)cc(B(O)O)c1.
What is the InChIKey of [3-(aminomethyl)-5-cyanophenyl]boronic acid?
The InChIKey is HUQRNESUTCDNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BN2O2/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3,12-13H,4,10H2.
What are the key properties of [3-(aminomethyl)-5-cyanophenyl]boronic acid?
[3-(aminomethyl)-5-cyanophenyl]boronic acid has a molecular weight of 175.98 g/mol, XLogP of -1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-5-cyanophenyl]boronic acid is sourced from PubChem (CID 162422134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).