(3-fluoro-7-hydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-7-yl)-dimethylazanium

C9H13BFNO2 — CID 174357251

IUPAC(3-fluoro-7-hydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-7-yl)-dimethylazanium
SMILESC[NH+](C)[B-]1(O)OCc2cc(F)ccc21
InChIInChI=1S/C9H13BFNO2/c1-12(2)10(13)9-4-3-8(11)5-7(9)6-14-10/h3-5,12-13H,6H2,1-2H3
InChIKeyMKWPRAOPXHRIMH-UHFFFAOYSA-N
MW197.02 g/mol
LogP-1.36
Rot. Bonds1

About (3-fluoro-7-hydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-7-yl)-dimethylazanium

(3-fluoro-7-hydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-7-yl)-dimethylazanium (PubChem CID 174357251) has the molecular formula C9H13BFNO2 and a molecular weight of 197.02 g/mol. Its IUPAC name is (3-fluoro-7-hydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-7-yl)-dimethylazanium.

Molecular Properties

Compound Name(3-fluoro-7-hydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-7-yl)-dimethylazanium
PubChem CID174357251
Molecular FormulaC9H13BFNO2
Molecular Weight197.02 g/mol
Exact Mass197.10
IUPAC Name(3-fluoro-7-hydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-7-yl)-dimethylazanium
SMILESC[NH+](C)[B-]1(O)OCc2cc(F)ccc21
InChIInChI=1S/C9H13BFNO2/c1-12(2)10(13)9-4-3-8(11)5-7(9)6-14-10/h3-5,12-13H,6H2,1-2H3
InChIKeyMKWPRAOPXHRIMH-UHFFFAOYSA-N
XLogP-1.36
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.02
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (3-fluoro-7-hydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-7-yl)-dimethylazanium?
The IUPAC name of (3-fluoro-7-hydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-7-yl)-dimethylazanium (CID 174357251) is (3-fluoro-7-hydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-7-yl)-dimethylazanium.
What is the SMILES notation for (3-fluoro-7-hydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-7-yl)-dimethylazanium?
The canonical SMILES for (3-fluoro-7-hydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-7-yl)-dimethylazanium is C[NH+](C)[B-]1(O)OCc2cc(F)ccc21.
What is the InChIKey of (3-fluoro-7-hydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-7-yl)-dimethylazanium?
The InChIKey is MKWPRAOPXHRIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BFNO2/c1-12(2)10(13)9-4-3-8(11)5-7(9)6-14-10/h3-5,12-13H,6H2,1-2H3.
What are the key properties of (3-fluoro-7-hydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-7-yl)-dimethylazanium?
(3-fluoro-7-hydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-7-yl)-dimethylazanium has a molecular weight of 197.02 g/mol, XLogP of -1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-7-hydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-7-yl)-dimethylazanium is sourced from PubChem (CID 174357251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).