ethynylboronic acid

C2H3BO2 — CID 22173396

IUPACethynylboronic acid
SMILESC#CB(O)O
InChIInChI=1S/C2H3BO2/c1-2-3(4)5/h1,4-5H
InChIKeyQKBHVMBPNSNIHV-UHFFFAOYSA-N
MW69.86 g/mol
LogP-1.37
Rot. Bonds

About ethynylboronic acid

ethynylboronic acid (PubChem CID 22173396) has the molecular formula C2H3BO2 and a molecular weight of 69.86 g/mol. Its IUPAC name is ethynylboronic acid.

Molecular Properties

Compound Nameethynylboronic acid
PubChem CID22173396
Molecular FormulaC2H3BO2
Molecular Weight69.86 g/mol
Exact Mass70.02
IUPAC Nameethynylboronic acid
SMILESC#CB(O)O
InChIInChI=1S/C2H3BO2/c1-2-3(4)5/h1,4-5H
InChIKeyQKBHVMBPNSNIHV-UHFFFAOYSA-N
XLogP-1.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50069.86
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl)-ethynylborinic acid
CID 66935417
diethynylboranyl(dimethyl)borane
CID 177269215
fluoroethyne;fluoromethane
CID 160705399
N-ethynylpropan-2-imine
CID 18737205
azane;boric acid
CID 172700013
boric acid;scandium
CID 173028800
CID 175866871
CID 175866871
boric acid;dihydrochloride
CID 159252870
CID 57450941
CID 57450941
boric acid;4-ethynylaniline
CID 175384824
(Z)-oct-5-en-7-yn-1-ol
CID 13293587
methanamine;methane;methanethiol;methanol;bis(N-methylmethanamine);propan-2-imine;prop-1-yne
CID 162171856

Frequently Asked Questions

What is the IUPAC name of ethynylboronic acid?
The IUPAC name of ethynylboronic acid (CID 22173396) is ethynylboronic acid.
What is the SMILES notation for ethynylboronic acid?
The canonical SMILES for ethynylboronic acid is C#CB(O)O.
What is the InChIKey of ethynylboronic acid?
The InChIKey is QKBHVMBPNSNIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3BO2/c1-2-3(4)5/h1,4-5H.
What are the key properties of ethynylboronic acid?
ethynylboronic acid has a molecular weight of 69.86 g/mol, XLogP of -1.37, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethynylboronic acid is sourced from PubChem (CID 22173396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).