2-[1-fluoro-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H19BFNO6 — CID 171109694

IUPAC2-[1-fluoro-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)OC1(C)C
InChIInChI=1S/C16H19BFNO6/c1-15(2)16(3,4)25-17(24-15)14(18)8-10-7-12-13(23-6-5-22-12)9-11(10)19(20)21/h7-9H,5-6H2,1-4H3
InChIKeyRDPKAZATTNJMES-UHFFFAOYSA-N
MW351.14 g/mol
LogP3.31
Rot. Bonds3

About 2-[1-fluoro-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1-fluoro-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171109694) has the molecular formula C16H19BFNO6 and a molecular weight of 351.14 g/mol. Its IUPAC name is 2-[1-fluoro-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-fluoro-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171109694
Molecular FormulaC16H19BFNO6
Molecular Weight351.14 g/mol
Exact Mass351.13
IUPAC Name2-[1-fluoro-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)OC1(C)C
InChIInChI=1S/C16H19BFNO6/c1-15(2)16(3,4)25-17(24-15)14(18)8-10-7-12-13(23-6-5-22-12)9-11(10)19(20)21/h7-9H,5-6H2,1-4H3
InChIKeyRDPKAZATTNJMES-UHFFFAOYSA-N
XLogP3.31
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1-fluoro-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171109694) is 2-[1-fluoro-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1-fluoro-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1-fluoro-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)OC1(C)C.
What is the InChIKey of 2-[1-fluoro-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is RDPKAZATTNJMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BFNO6/c1-15(2)16(3,4)25-17(24-15)14(18)8-10-7-12-13(23-6-5-22-12)9-11(10)19(20)21/h7-9H,5-6H2,1-4H3.
What are the key properties of 2-[1-fluoro-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1-fluoro-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 351.14 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-fluoro-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171109694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).