2-[2-(3-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

C13H13BFNO4 — CID 175122216

IUPAC2-[2-(3-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(C=Cc2cccc(F)c2)OC(=O)C1
InChIInChI=1S/C13H13BFNO4/c1-16-8-12(17)19-14(20-13(18)9-16)6-5-10-3-2-4-11(15)7-10/h2-7H,8-9H2,1H3
InChIKeyKGAVGJODDBCBLG-UHFFFAOYSA-N
MW277.06 g/mol
LogP0.90
Rot. Bonds2

About 2-[2-(3-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

2-[2-(3-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 175122216) has the molecular formula C13H13BFNO4 and a molecular weight of 277.06 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID175122216
Molecular FormulaC13H13BFNO4
Molecular Weight277.06 g/mol
Exact Mass277.09
IUPAC Name2-[2-(3-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(C=Cc2cccc(F)c2)OC(=O)C1
InChIInChI=1S/C13H13BFNO4/c1-16-8-12(17)19-14(20-13(18)9-16)6-5-10-3-2-4-11(15)7-10/h2-7H,8-9H2,1H3
InChIKeyKGAVGJODDBCBLG-UHFFFAOYSA-N
XLogP0.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.06
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(3-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 2-[2-(3-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (CID 175122216) is 2-[2-(3-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 2-[2-(3-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 2-[2-(3-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is CN1CC(=O)OB(C=Cc2cccc(F)c2)OC(=O)C1.
What is the InChIKey of 2-[2-(3-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is KGAVGJODDBCBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BFNO4/c1-16-8-12(17)19-14(20-13(18)9-16)6-5-10-3-2-4-11(15)7-10/h2-7H,8-9H2,1H3.
What are the key properties of 2-[2-(3-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
2-[2-(3-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 277.06 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 175122216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).