bis(4,5-dihydro-1,3-oxazol-2-yl)-phenylborane

C12H13BN2O2 — CID 91084760

IUPACbis(4,5-dihydro-1,3-oxazol-2-yl)-phenylborane
SMILESc1ccc(B(C2=NCCO2)C2=NCCO2)cc1
InChIInChI=1S/C12H13BN2O2/c1-2-4-10(5-3-1)13(11-14-6-8-16-11)12-15-7-9-17-12/h1-5H,6-9H2
InChIKeyBFXQLUSURKMEEZ-UHFFFAOYSA-N
MW228.06 g/mol
LogP0.32
Rot. Bonds3

About bis(4,5-dihydro-1,3-oxazol-2-yl)-phenylborane

bis(4,5-dihydro-1,3-oxazol-2-yl)-phenylborane (PubChem CID 91084760) has the molecular formula C12H13BN2O2 and a molecular weight of 228.06 g/mol. Its IUPAC name is bis(4,5-dihydro-1,3-oxazol-2-yl)-phenylborane.

Molecular Properties

Compound Namebis(4,5-dihydro-1,3-oxazol-2-yl)-phenylborane
PubChem CID91084760
Molecular FormulaC12H13BN2O2
Molecular Weight228.06 g/mol
Exact Mass228.11
IUPAC Namebis(4,5-dihydro-1,3-oxazol-2-yl)-phenylborane
SMILESc1ccc(B(C2=NCCO2)C2=NCCO2)cc1
InChIInChI=1S/C12H13BN2O2/c1-2-4-10(5-3-1)13(11-14-6-8-16-11)12-15-7-9-17-12/h1-5H,6-9H2
InChIKeyBFXQLUSURKMEEZ-UHFFFAOYSA-N
XLogP0.32
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.06
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4,5-dihydro-1,3-oxazol-2-yl)-phenylborane?
The IUPAC name of bis(4,5-dihydro-1,3-oxazol-2-yl)-phenylborane (CID 91084760) is bis(4,5-dihydro-1,3-oxazol-2-yl)-phenylborane.
What is the SMILES notation for bis(4,5-dihydro-1,3-oxazol-2-yl)-phenylborane?
The canonical SMILES for bis(4,5-dihydro-1,3-oxazol-2-yl)-phenylborane is c1ccc(B(C2=NCCO2)C2=NCCO2)cc1.
What is the InChIKey of bis(4,5-dihydro-1,3-oxazol-2-yl)-phenylborane?
The InChIKey is BFXQLUSURKMEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BN2O2/c1-2-4-10(5-3-1)13(11-14-6-8-16-11)12-15-7-9-17-12/h1-5H,6-9H2.
What are the key properties of bis(4,5-dihydro-1,3-oxazol-2-yl)-phenylborane?
bis(4,5-dihydro-1,3-oxazol-2-yl)-phenylborane has a molecular weight of 228.06 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,5-dihydro-1,3-oxazol-2-yl)-phenylborane is sourced from PubChem (CID 91084760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).