(3-methylimidazol-4-yl)boronic acid

C4H7BN2O2 — CID 53407233

IUPAC(3-methylimidazol-4-yl)boronic acid
SMILESCn1cncc1B(O)O
InChIInChI=1S/C4H7BN2O2/c1-7-3-6-2-4(7)5(8)9/h2-3,8-9H,1H3
InChIKeyDLUBTALXEVEGHN-UHFFFAOYSA-N
MW125.92 g/mol
LogP-1.90
Rot. Bonds1

About (3-methylimidazol-4-yl)boronic acid

(3-methylimidazol-4-yl)boronic acid (PubChem CID 53407233) has the molecular formula C4H7BN2O2 and a molecular weight of 125.92 g/mol. Its IUPAC name is (3-methylimidazol-4-yl)boronic acid.

Molecular Properties

Compound Name(3-methylimidazol-4-yl)boronic acid
PubChem CID53407233
Molecular FormulaC4H7BN2O2
Molecular Weight125.92 g/mol
Exact Mass126.06
IUPAC Name(3-methylimidazol-4-yl)boronic acid
SMILESCn1cncc1B(O)O
InChIInChI=1S/C4H7BN2O2/c1-7-3-6-2-4(7)5(8)9/h2-3,8-9H,1H3
InChIKeyDLUBTALXEVEGHN-UHFFFAOYSA-N
XLogP-1.90
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.92
LogP ≤ 5-1.90
H-Bond Donors ≤ 52
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-methylimidazol-4-yl)boronic acid?
The IUPAC name of (3-methylimidazol-4-yl)boronic acid (CID 53407233) is (3-methylimidazol-4-yl)boronic acid.
What is the SMILES notation for (3-methylimidazol-4-yl)boronic acid?
The canonical SMILES for (3-methylimidazol-4-yl)boronic acid is Cn1cncc1B(O)O.
What is the InChIKey of (3-methylimidazol-4-yl)boronic acid?
The InChIKey is DLUBTALXEVEGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BN2O2/c1-7-3-6-2-4(7)5(8)9/h2-3,8-9H,1H3.
What are the key properties of (3-methylimidazol-4-yl)boronic acid?
(3-methylimidazol-4-yl)boronic acid has a molecular weight of 125.92 g/mol, XLogP of -1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylimidazol-4-yl)boronic acid is sourced from PubChem (CID 53407233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).