(1-methylimidazol-4-yl)oxyboronic acid

C4H7BN2O3 — CID 142772215

IUPAC(1-methylimidazol-4-yl)oxyboronic acid
SMILESCn1cnc(OB(O)O)c1
InChIInChI=1S/C4H7BN2O3/c1-7-2-4(6-3-7)10-5(8)9/h2-3,8-9H,1H3
InChIKeyWUKAFAPDNFTYQC-UHFFFAOYSA-N
MW141.92 g/mol
LogP-1.23
Rot. Bonds2

About (1-methylimidazol-4-yl)oxyboronic acid

(1-methylimidazol-4-yl)oxyboronic acid (PubChem CID 142772215) has the molecular formula C4H7BN2O3 and a molecular weight of 141.92 g/mol. Its IUPAC name is (1-methylimidazol-4-yl)oxyboronic acid.

Molecular Properties

Compound Name(1-methylimidazol-4-yl)oxyboronic acid
PubChem CID142772215
Molecular FormulaC4H7BN2O3
Molecular Weight141.92 g/mol
Exact Mass142.05
IUPAC Name(1-methylimidazol-4-yl)oxyboronic acid
SMILESCn1cnc(OB(O)O)c1
InChIInChI=1S/C4H7BN2O3/c1-7-2-4(6-3-7)10-5(8)9/h2-3,8-9H,1H3
InChIKeyWUKAFAPDNFTYQC-UHFFFAOYSA-N
XLogP-1.23
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.92
LogP ≤ 5-1.23
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

NoName_52
CID 26009888
(1-Methyl-1H-imidazol-5-yl)boronic acid
CID 53407233
1-methyl-1H-imidazol-4-ol
CID 57072308
1-Methylimidazole sulfate
CID 138376780
2-Fluoro-3-methylimidazol-4-ol
CID 54409593
1-Methyl-4-(trifluoromethoxy)imidazole
CID 123263183
1-Methyl-5-(trifluoromethoxy)imidazole
CID 123853804
(2-Fluoro-1-methylimidazol-4-yl) sulfite
CID 174313156
2,4-dimethoxy-1H-imidazole-1-carbonitrile
CID 45088365
1-(2-Hydroxyethyl)-2-methyl-1H-imidazol-5-ol
CID 71341946
(2-Fluoro-1-methylimidazol-4-yl) hydrogen sulfite
CID 174313157
5-Methoxy-1-methylimidazole
CID 817150

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-4-yl)oxyboronic acid?
The IUPAC name of (1-methylimidazol-4-yl)oxyboronic acid (CID 142772215) is (1-methylimidazol-4-yl)oxyboronic acid.
What is the SMILES notation for (1-methylimidazol-4-yl)oxyboronic acid?
The canonical SMILES for (1-methylimidazol-4-yl)oxyboronic acid is Cn1cnc(OB(O)O)c1.
What is the InChIKey of (1-methylimidazol-4-yl)oxyboronic acid?
The InChIKey is WUKAFAPDNFTYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BN2O3/c1-7-2-4(6-3-7)10-5(8)9/h2-3,8-9H,1H3.
What are the key properties of (1-methylimidazol-4-yl)oxyboronic acid?
(1-methylimidazol-4-yl)oxyboronic acid has a molecular weight of 141.92 g/mol, XLogP of -1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-4-yl)oxyboronic acid is sourced from PubChem (CID 142772215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).