(3-formyl-4-methylpyrazin-1-yl)boronic acid

C6H9BN2O3 — CID 90780294

IUPAC(3-formyl-4-methylpyrazin-1-yl)boronic acid
SMILESCN1C=CN(B(O)O)C=C1C=O
InChIInChI=1S/C6H9BN2O3/c1-8-2-3-9(7(11)12)4-6(8)5-10/h2-5,11-12H,1H3
InChIKeyMDVPUJWFIALRLV-UHFFFAOYSA-N
MW167.96 g/mol
LogP-1.29
Rot. Bonds2

About (3-formyl-4-methylpyrazin-1-yl)boronic acid

(3-formyl-4-methylpyrazin-1-yl)boronic acid (PubChem CID 90780294) has the molecular formula C6H9BN2O3 and a molecular weight of 167.96 g/mol. Its IUPAC name is (3-formyl-4-methylpyrazin-1-yl)boronic acid.

Molecular Properties

Compound Name(3-formyl-4-methylpyrazin-1-yl)boronic acid
PubChem CID90780294
Molecular FormulaC6H9BN2O3
Molecular Weight167.96 g/mol
Exact Mass168.07
IUPAC Name(3-formyl-4-methylpyrazin-1-yl)boronic acid
SMILESCN1C=CN(B(O)O)C=C1C=O
InChIInChI=1S/C6H9BN2O3/c1-8-2-3-9(7(11)12)4-6(8)5-10/h2-5,11-12H,1H3
InChIKeyMDVPUJWFIALRLV-UHFFFAOYSA-N
XLogP-1.29
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.96
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-formyl-4-methylpyrazin-1-yl)boronic acid?
The IUPAC name of (3-formyl-4-methylpyrazin-1-yl)boronic acid (CID 90780294) is (3-formyl-4-methylpyrazin-1-yl)boronic acid.
What is the SMILES notation for (3-formyl-4-methylpyrazin-1-yl)boronic acid?
The canonical SMILES for (3-formyl-4-methylpyrazin-1-yl)boronic acid is CN1C=CN(B(O)O)C=C1C=O.
What is the InChIKey of (3-formyl-4-methylpyrazin-1-yl)boronic acid?
The InChIKey is MDVPUJWFIALRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BN2O3/c1-8-2-3-9(7(11)12)4-6(8)5-10/h2-5,11-12H,1H3.
What are the key properties of (3-formyl-4-methylpyrazin-1-yl)boronic acid?
(3-formyl-4-methylpyrazin-1-yl)boronic acid has a molecular weight of 167.96 g/mol, XLogP of -1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyl-4-methylpyrazin-1-yl)boronic acid is sourced from PubChem (CID 90780294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).