2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone

C16H17BO2 — CID 58404267

IUPAC2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone
SMILESCB1CCc2ccc(CC(=O)c3occc3C)cc21
InChIInChI=1S/C16H17BO2/c1-11-6-8-19-16(11)15(18)10-12-3-4-13-5-7-17(2)14(13)9-12/h3-4,6,8-9H,5,7,10H2,1-2H3
InChIKeySFMBPWLZVTZLGO-UHFFFAOYSA-N
MW252.12 g/mol
LogP2.90
Rot. Bonds3

About 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone

2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone (PubChem CID 58404267) has the molecular formula C16H17BO2 and a molecular weight of 252.12 g/mol. Its IUPAC name is 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone.

Molecular Properties

Compound Name2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone
PubChem CID58404267
Molecular FormulaC16H17BO2
Molecular Weight252.12 g/mol
Exact Mass252.13
IUPAC Name2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone
SMILESCB1CCc2ccc(CC(=O)c3occc3C)cc21
InChIInChI=1S/C16H17BO2/c1-11-6-8-19-16(11)15(18)10-12-3-4-13-5-7-17(2)14(13)9-12/h3-4,6,8-9H,5,7,10H2,1-2H3
InChIKeySFMBPWLZVTZLGO-UHFFFAOYSA-N
XLogP2.90
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone?
The IUPAC name of 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone (CID 58404267) is 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone.
What is the SMILES notation for 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone?
The canonical SMILES for 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone is CB1CCc2ccc(CC(=O)c3occc3C)cc21.
What is the InChIKey of 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone?
The InChIKey is SFMBPWLZVTZLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BO2/c1-11-6-8-19-16(11)15(18)10-12-3-4-13-5-7-17(2)14(13)9-12/h3-4,6,8-9H,5,7,10H2,1-2H3.
What are the key properties of 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone?
2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone has a molecular weight of 252.12 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(3-methylfuran-2-yl)ethanone is sourced from PubChem (CID 58404267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).