1H-imidazol-2-ylboronic acid;dihydrochloride

C3H7BCl2N2O2 — CID 155897336

IUPAC1H-imidazol-2-ylboronic acid;dihydrochloride
SMILESCl.Cl.OB(O)c1ncc[nH]1
InChIInChI=1S/C3H5BN2O2.2ClH/c7-4(8)3-5-1-2-6-3;;/h1-2,7-8H,(H,5,6);2*1H
InChIKeyAYCKHXZLLXSIFI-UHFFFAOYSA-N
MW184.82 g/mol
LogP-1.07
Rot. Bonds1

About 1H-imidazol-2-ylboronic acid;dihydrochloride

1H-imidazol-2-ylboronic acid;dihydrochloride (PubChem CID 155897336) has the molecular formula C3H7BCl2N2O2 and a molecular weight of 184.82 g/mol. Its IUPAC name is 1H-imidazol-2-ylboronic acid;dihydrochloride.

Molecular Properties

Compound Name1H-imidazol-2-ylboronic acid;dihydrochloride
PubChem CID155897336
Molecular FormulaC3H7BCl2N2O2
Molecular Weight184.82 g/mol
Exact Mass184.00
IUPAC Name1H-imidazol-2-ylboronic acid;dihydrochloride
SMILESCl.Cl.OB(O)c1ncc[nH]1
InChIInChI=1S/C3H5BN2O2.2ClH/c7-4(8)3-5-1-2-6-3;;/h1-2,7-8H,(H,5,6);2*1H
InChIKeyAYCKHXZLLXSIFI-UHFFFAOYSA-N
XLogP-1.07
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.82
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

boric acid;1H-imidazol-2-amine
CID 174688590
bis(1H-imidazol-2-yl)diazene;hydrochloride
CID 141477390
methanol;2-methyl-1H-imidazole
CID 174899485
tris(2-(1H-imidazol-2-yl)-1H-imidazole);ruthenium
CID 20805474
bis(1H-imidazol-2-yl)methanethione
CID 11412697
2-(fluoromethyl)-1H-imidazole;hydrochloride
CID 70625153
2,2-bis(1H-imidazol-2-yl)acetic acid;hydrochloride
CID 156696952
N-prop-1-en-2-yl-1H-imidazol-2-amine
CID 142057882
1,1,2,2-tetrakis(1H-imidazol-2-yl)hydrazine
CID 163931759
sodium;2-methyl-1H-imidazole;chloride
CID 174938695
tris(1H-imidazol-2-yl)phosphane
CID 12657118
tris(1H-imidazol-2-yl)silane
CID 123177194

Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-2-ylboronic acid;dihydrochloride?
The IUPAC name of 1H-imidazol-2-ylboronic acid;dihydrochloride (CID 155897336) is 1H-imidazol-2-ylboronic acid;dihydrochloride.
What is the SMILES notation for 1H-imidazol-2-ylboronic acid;dihydrochloride?
The canonical SMILES for 1H-imidazol-2-ylboronic acid;dihydrochloride is Cl.Cl.OB(O)c1ncc[nH]1.
What is the InChIKey of 1H-imidazol-2-ylboronic acid;dihydrochloride?
The InChIKey is AYCKHXZLLXSIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BN2O2.2ClH/c7-4(8)3-5-1-2-6-3;;/h1-2,7-8H,(H,5,6);2*1H.
What are the key properties of 1H-imidazol-2-ylboronic acid;dihydrochloride?
1H-imidazol-2-ylboronic acid;dihydrochloride has a molecular weight of 184.82 g/mol, XLogP of -1.07, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-2-ylboronic acid;dihydrochloride is sourced from PubChem (CID 155897336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).