2-[3-(furan-2-ylmethoxy)-5-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H20BNO6 — CID 172868626

IUPAC2-[3-(furan-2-ylmethoxy)-5-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(OCc3ccco3)cc([N+](=O)[O-])c2)OC1(C)C
InChIInChI=1S/C17H20BNO6/c1-16(2)17(3,4)25-18(24-16)12-8-13(19(20)21)10-15(9-12)23-11-14-6-5-7-22-14/h5-10H,11H2,1-4H3
InChIKeyJBPFOXISWIQZEH-UHFFFAOYSA-N
MW345.16 g/mol
LogP3.07
Rot. Bonds5

About 2-[3-(furan-2-ylmethoxy)-5-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-(furan-2-ylmethoxy)-5-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 172868626) has the molecular formula C17H20BNO6 and a molecular weight of 345.16 g/mol. Its IUPAC name is 2-[3-(furan-2-ylmethoxy)-5-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-(furan-2-ylmethoxy)-5-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID172868626
Molecular FormulaC17H20BNO6
Molecular Weight345.16 g/mol
Exact Mass345.14
IUPAC Name2-[3-(furan-2-ylmethoxy)-5-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(OCc3ccco3)cc([N+](=O)[O-])c2)OC1(C)C
InChIInChI=1S/C17H20BNO6/c1-16(2)17(3,4)25-18(24-16)12-8-13(19(20)21)10-15(9-12)23-11-14-6-5-7-22-14/h5-10H,11H2,1-4H3
InChIKeyJBPFOXISWIQZEH-UHFFFAOYSA-N
XLogP3.07
TPSA83.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 53.07
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-[3-(furan-2-ylmethoxy)-5-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-(furan-2-ylmethoxy)-5-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 172868626) is 2-[3-(furan-2-ylmethoxy)-5-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-(furan-2-ylmethoxy)-5-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-(furan-2-ylmethoxy)-5-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(OCc3ccco3)cc([N+](=O)[O-])c2)OC1(C)C.
What is the InChIKey of 2-[3-(furan-2-ylmethoxy)-5-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JBPFOXISWIQZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO6/c1-16(2)17(3,4)25-18(24-16)12-8-13(19(20)21)10-15(9-12)23-11-14-6-5-7-22-14/h5-10H,11H2,1-4H3.
What are the key properties of 2-[3-(furan-2-ylmethoxy)-5-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-(furan-2-ylmethoxy)-5-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 345.16 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-ylmethoxy)-5-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 172868626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).