CID 86657892

C3H6BO2 — CID 86657892

IUPAC—
SMILESC=CCO[B]O
InChIInChI=1S/C3H6BO2/c1-2-3-6-4-5/h2,5H,1,3H2
InChIKeyBHEUGPMQZASXJC-UHFFFAOYSA-N
MW84.89 g/mol
LogP-0.28
Rot. Bonds3

About CID 86657892

CID 86657892 (PubChem CID 86657892) has the molecular formula C3H6BO2 and a molecular weight of 84.89 g/mol.

Molecular Properties

Compound NameCID 86657892
PubChem CID86657892
Molecular FormulaC3H6BO2
Molecular Weight84.89 g/mol
Exact Mass85.05
IUPAC Name—
SMILESC=CCO[B]O
InChIInChI=1S/C3H6BO2/c1-2-3-6-4-5/h2,5H,1,3H2
InChIKeyBHEUGPMQZASXJC-UHFFFAOYSA-N
XLogP-0.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.89
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 174459765
CID 87803025
CID 87803025
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CID 87625662
Potassium allyloxide
CID 87828396
CID 169101876
CID 169101876
trihydroxy(prop-2-enoxy)silane
CID 87688044
CID 102351890
CID 102351890
CID 173009539
CID 173009539
azane;3-prop-2-enoxyprop-1-ene;hydrochloride
CID 173111955
propan-2-ol;trihydroxy(prop-2-enoxy)silane
CID 88506518
bis(prop-2-enyl dihydrogen phosphite);dihydrochloride
CID 173452860
bis(prop-2-enyl) carbonate;ethene
CID 87465968

Frequently Asked Questions

What is the IUPAC name of CID 86657892?
The IUPAC name of CID 86657892 (CID 86657892) is not available.
What is the SMILES notation for CID 86657892?
The canonical SMILES for CID 86657892 is C=CCO[B]O.
What is the InChIKey of CID 86657892?
The InChIKey is BHEUGPMQZASXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6BO2/c1-2-3-6-4-5/h2,5H,1,3H2.
What are the key properties of CID 86657892?
CID 86657892 has a molecular weight of 84.89 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 86657892 is sourced from PubChem (CID 86657892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).