2-(2-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3,2-dioxaborinane

C11H13BFNO4 — CID 58688030

IUPAC2-(2-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCC1(C)COB(c2cccc([N+](=O)[O-])c2F)OC1
InChIInChI=1S/C11H13BFNO4/c1-11(2)6-17-12(18-7-11)8-4-3-5-9(10(8)13)14(15)16/h3-5H,6-7H2,1-2H3
InChIKeyDSYSZMWZHKQGHY-UHFFFAOYSA-N
MW253.04 g/mol
LogP1.50
Rot. Bonds2

About 2-(2-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3,2-dioxaborinane

2-(2-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3,2-dioxaborinane (PubChem CID 58688030) has the molecular formula C11H13BFNO4 and a molecular weight of 253.04 g/mol. Its IUPAC name is 2-(2-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-(2-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
PubChem CID58688030
Molecular FormulaC11H13BFNO4
Molecular Weight253.04 g/mol
Exact Mass253.09
IUPAC Name2-(2-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCC1(C)COB(c2cccc([N+](=O)[O-])c2F)OC1
InChIInChI=1S/C11H13BFNO4/c1-11(2)6-17-12(18-7-11)8-4-3-5-9(10(8)13)14(15)16/h3-5H,6-7H2,1-2H3
InChIKeyDSYSZMWZHKQGHY-UHFFFAOYSA-N
XLogP1.50
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.04
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3,2-dioxaborinane?
The IUPAC name of 2-(2-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3,2-dioxaborinane (CID 58688030) is 2-(2-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-(2-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-(2-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3,2-dioxaborinane is CC1(C)COB(c2cccc([N+](=O)[O-])c2F)OC1.
What is the InChIKey of 2-(2-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3,2-dioxaborinane?
The InChIKey is DSYSZMWZHKQGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BFNO4/c1-11(2)6-17-12(18-7-11)8-4-3-5-9(10(8)13)14(15)16/h3-5H,6-7H2,1-2H3.
What are the key properties of 2-(2-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3,2-dioxaborinane?
2-(2-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3,2-dioxaborinane has a molecular weight of 253.04 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 58688030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).