[4-methyl-5-(methylcarbamoyl)-3-pyridinyl]boronic acid

C8H11BN2O3 — CID 140921059

IUPAC[4-methyl-5-(methylcarbamoyl)-3-pyridinyl]boronic acid
SMILESCNC(=O)c1cncc(B(O)O)c1C
InChIInChI=1S/C8H11BN2O3/c1-5-6(8(12)10-2)3-11-4-7(5)9(13)14/h3-4,13-14H,1-2H3,(H,10,12)
InChIKeyKGMNHIPZQIHZNI-UHFFFAOYSA-N
MW194.00 g/mol
LogP-1.57
Rot. Bonds2

About [4-methyl-5-(methylcarbamoyl)-3-pyridinyl]boronic acid

[4-methyl-5-(methylcarbamoyl)-3-pyridinyl]boronic acid (PubChem CID 140921059) has the molecular formula C8H11BN2O3 and a molecular weight of 194.00 g/mol. Its IUPAC name is [4-methyl-5-(methylcarbamoyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[4-methyl-5-(methylcarbamoyl)-3-pyridinyl]boronic acid
PubChem CID140921059
Molecular FormulaC8H11BN2O3
Molecular Weight194.00 g/mol
Exact Mass194.09
IUPAC Name[4-methyl-5-(methylcarbamoyl)-3-pyridinyl]boronic acid
SMILESCNC(=O)c1cncc(B(O)O)c1C
InChIInChI=1S/C8H11BN2O3/c1-5-6(8(12)10-2)3-11-4-7(5)9(13)14/h3-4,13-14H,1-2H3,(H,10,12)
InChIKeyKGMNHIPZQIHZNI-UHFFFAOYSA-N
XLogP-1.57
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.00
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-methyl-5-(methylcarbamoyl)-3-pyridinyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-(methylcarbamoyl)-3-pyridinyl]boronic acid?
The IUPAC name of [4-methyl-5-(methylcarbamoyl)-3-pyridinyl]boronic acid (CID 140921059) is [4-methyl-5-(methylcarbamoyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for [4-methyl-5-(methylcarbamoyl)-3-pyridinyl]boronic acid?
The canonical SMILES for [4-methyl-5-(methylcarbamoyl)-3-pyridinyl]boronic acid is CNC(=O)c1cncc(B(O)O)c1C.
What is the InChIKey of [4-methyl-5-(methylcarbamoyl)-3-pyridinyl]boronic acid?
The InChIKey is KGMNHIPZQIHZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BN2O3/c1-5-6(8(12)10-2)3-11-4-7(5)9(13)14/h3-4,13-14H,1-2H3,(H,10,12).
What are the key properties of [4-methyl-5-(methylcarbamoyl)-3-pyridinyl]boronic acid?
[4-methyl-5-(methylcarbamoyl)-3-pyridinyl]boronic acid has a molecular weight of 194.00 g/mol, XLogP of -1.57, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-(methylcarbamoyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 140921059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).