2-(furan-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

C9H10BNO5 — CID 71311096

IUPAC2-(furan-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(c2ccoc2)OC(=O)C1
InChIInChI=1S/C9H10BNO5/c1-11-4-8(12)15-10(16-9(13)5-11)7-2-3-14-6-7/h2-3,6H,4-5H2,1H3
InChIKeyFKZKTGSSMZITRF-UHFFFAOYSA-N
MW222.99 g/mol
LogP-0.99
Rot. Bonds1

About 2-(furan-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

2-(furan-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 71311096) has the molecular formula C9H10BNO5 and a molecular weight of 222.99 g/mol. Its IUPAC name is 2-(furan-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name2-(furan-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID71311096
Molecular FormulaC9H10BNO5
Molecular Weight222.99 g/mol
Exact Mass223.07
IUPAC Name2-(furan-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(c2ccoc2)OC(=O)C1
InChIInChI=1S/C9H10BNO5/c1-11-4-8(12)15-10(16-9(13)5-11)7-2-3-14-6-7/h2-3,6H,4-5H2,1H3
InChIKeyFKZKTGSSMZITRF-UHFFFAOYSA-N
XLogP-0.99
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.99
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(furan-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 2-(furan-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (CID 71311096) is 2-(furan-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 2-(furan-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 2-(furan-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is CN1CC(=O)OB(c2ccoc2)OC(=O)C1.
What is the InChIKey of 2-(furan-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is FKZKTGSSMZITRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BNO5/c1-11-4-8(12)15-10(16-9(13)5-11)7-2-3-14-6-7/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-(furan-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
2-(furan-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 222.99 g/mol, XLogP of -0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 71311096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).