bromo(methyl)borinic acid

CH4BBrO — CID 91047548

IUPACbromo(methyl)borinic acid
SMILESCB(O)Br
InChIInChI=1S/CH4BBrO/c1-2(3)4/h4H,1H3
InChIKeyPFECUNMEZUBPRR-UHFFFAOYSA-N
MW122.76 g/mol
LogP0.49
Rot. Bonds

About bromo(methyl)borinic acid

bromo(methyl)borinic acid (PubChem CID 91047548) has the molecular formula CH4BBrO and a molecular weight of 122.76 g/mol. Its IUPAC name is bromo(methyl)borinic acid.

Molecular Properties

Compound Namebromo(methyl)borinic acid
PubChem CID91047548
Molecular FormulaCH4BBrO
Molecular Weight122.76 g/mol
Exact Mass121.95
IUPAC Namebromo(methyl)borinic acid
SMILESCB(O)Br
InChIInChI=1S/CH4BBrO/c1-2(3)4/h4H,1H3
InChIKeyPFECUNMEZUBPRR-UHFFFAOYSA-N
XLogP0.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.76
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dibromoborinic acid
CID 151621452
CID 159329141
CID 159329141
boric acid;copper
CID 173032296
methylboronamidic acid
CID 18341614
[[bis[bromo(methyl)boranyl]amino]-bromoboranyl]methane
CID 13449760
methyl-N-(methylideneamino)boronamidic acid
CID 59132303
lithium;boric acid;copper;hydride
CID 175148858
2,3-dimethylbutane-2,3-diol;methylboronic acid
CID 86587082
boric acid
CID 173080807
boric acid;N-methylmethanamine
CID 173322246
hydroperoxyboronic acid
CID 173303376
Aluminium--copper (1/2)
CID 78062308

Frequently Asked Questions

What is the IUPAC name of bromo(methyl)borinic acid?
The IUPAC name of bromo(methyl)borinic acid (CID 91047548) is bromo(methyl)borinic acid.
What is the SMILES notation for bromo(methyl)borinic acid?
The canonical SMILES for bromo(methyl)borinic acid is CB(O)Br.
What is the InChIKey of bromo(methyl)borinic acid?
The InChIKey is PFECUNMEZUBPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/CH4BBrO/c1-2(3)4/h4H,1H3.
What are the key properties of bromo(methyl)borinic acid?
bromo(methyl)borinic acid has a molecular weight of 122.76 g/mol, XLogP of 0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromo(methyl)borinic acid is sourced from PubChem (CID 91047548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).