(1,2-Oxaborinane-5,6-diyl)bis(phenylmethanone)

C18H16BO3 — CID 155905821

IUPAC—
SMILESO=C(c1ccccc1)C1CC[B]OC1C(=O)c1ccccc1
InChIInChI=1S/C18H16BO3/c20-16(13-7-3-1-4-8-13)15-11-12-19-22-18(15)17(21)14-9-5-2-6-10-14/h1-10,15,18H,11-12H2
InChIKeyVCXMXMMSYFIYEC-UHFFFAOYSA-N
MW291.14 g/mol
LogP3.19
Rot. Bonds4

About (1,2-Oxaborinane-5,6-diyl)bis(phenylmethanone)

(1,2-Oxaborinane-5,6-diyl)bis(phenylmethanone) (PubChem CID 155905821) has the molecular formula C18H16BO3 and a molecular weight of 291.14 g/mol.

Molecular Properties

Compound Name(1,2-Oxaborinane-5,6-diyl)bis(phenylmethanone)
PubChem CID155905821
Molecular FormulaC18H16BO3
Molecular Weight291.14 g/mol
Exact Mass291.12
IUPAC Name—
SMILESO=C(c1ccccc1)C1CC[B]OC1C(=O)c1ccccc1
InChIInChI=1S/C18H16BO3/c20-16(13-7-3-1-4-8-13)15-11-12-19-22-18(15)17(21)14-9-5-2-6-10-14/h1-10,15,18H,11-12H2
InChIKeyVCXMXMMSYFIYEC-UHFFFAOYSA-N
XLogP3.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
phenyl-(2-phenyloxolan-3-yl)methanone
CID 73097073
(2-methylcyclohexyl)-phenylmethanone
CID 13148606
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598
trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid
CID 899673
[(2R,3R)-2-(4-chlorophenyl)oxolan-3-yl]-phenylmethanone
CID 10266040
[(2S,3R)-3-[4-[(2S,3S)-3-benzoyloxiran-2-yl]phenyl]oxiran-2-yl]-phenylmethanone
CID 135504692
phenyl-[(2S,3R)-3-phenyloxiran-2-yl]methanone
CID 728561
[(2S,3S)-3-cyclohexyloxiran-2-yl]-phenylmethanone
CID 10242955
2-benzoylcyclohexane-1-carbonyl chloride
CID 22288669
(2-chlorocyclohexyl)-phenylmethanone
CID 15563657
[(1R,2R)-2-ethenylcyclopropyl]-phenylmethanone
CID 14120313

Frequently Asked Questions

What is the IUPAC name of (1,2-Oxaborinane-5,6-diyl)bis(phenylmethanone)?
The IUPAC name of (1,2-Oxaborinane-5,6-diyl)bis(phenylmethanone) (CID 155905821) is not available.
What is the SMILES notation for (1,2-Oxaborinane-5,6-diyl)bis(phenylmethanone)?
The canonical SMILES for (1,2-Oxaborinane-5,6-diyl)bis(phenylmethanone) is O=C(c1ccccc1)C1CC[B]OC1C(=O)c1ccccc1.
What is the InChIKey of (1,2-Oxaborinane-5,6-diyl)bis(phenylmethanone)?
The InChIKey is VCXMXMMSYFIYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BO3/c20-16(13-7-3-1-4-8-13)15-11-12-19-22-18(15)17(21)14-9-5-2-6-10-14/h1-10,15,18H,11-12H2.
What are the key properties of (1,2-Oxaborinane-5,6-diyl)bis(phenylmethanone)?
(1,2-Oxaborinane-5,6-diyl)bis(phenylmethanone) has a molecular weight of 291.14 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-Oxaborinane-5,6-diyl)bis(phenylmethanone) is sourced from PubChem (CID 155905821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).