4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium

C13H14BNO2 — CID 139056880

IUPAC4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
SMILESCc1cc[n+]([B-]2(C)Oc3ccccc3O2)cc1
InChIInChI=1S/C13H14BNO2/c1-11-7-9-15(10-8-11)14(2)16-12-5-3-4-6-13(12)17-14/h3-10H,1-2H3
InChIKeyWQKREZPPGSUOHO-UHFFFAOYSA-N
MW227.07 g/mol
LogP2.17
Rot. Bonds1

About 4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium

4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium (PubChem CID 139056880) has the molecular formula C13H14BNO2 and a molecular weight of 227.07 g/mol. Its IUPAC name is 4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium.

Molecular Properties

Compound Name4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
PubChem CID139056880
Molecular FormulaC13H14BNO2
Molecular Weight227.07 g/mol
Exact Mass227.11
IUPAC Name4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
SMILESCc1cc[n+]([B-]2(C)Oc3ccccc3O2)cc1
InChIInChI=1S/C13H14BNO2/c1-11-7-9-15(10-8-11)14(2)16-12-5-3-4-6-13(12)17-14/h3-10H,1-2H3
InChIKeyWQKREZPPGSUOHO-UHFFFAOYSA-N
XLogP2.17
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.07
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

trimethyl-[(R)-(2,3,4,5,6-pentafluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]silane
CID 139159122
N-fluoro-N-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]methanamine
CID 141988738
4-methylpyridinium bis(pyrocatecholato-O,O')borate
CID 139056315
4-Methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
CID 139056879
4-Methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
CID 139056881
4-Methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
CID 139056882
2-Phenyl-[1,3,2]dioxaborolo[4,5-b]pyridine
CID 162412034
2-(1,3,2-Benzodioxaborol-2-yl)-3,5,6-trifluoro-4-methylpyridine
CID 101434288
[(S)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane
CID 139159120
[(R)-(4-fluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]-trimethylsilane
CID 139159121
1-Methylpyridin-1-ium phenoxide
CID 22123483
[2-[Ethenyl(pyridin-3-yl)boranyl]oxyphenyl]methanamine
CID 24968437

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium?
The IUPAC name of 4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium (CID 139056880) is 4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium.
What is the SMILES notation for 4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium?
The canonical SMILES for 4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium is Cc1cc[n+]([B-]2(C)Oc3ccccc3O2)cc1.
What is the InChIKey of 4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium?
The InChIKey is WQKREZPPGSUOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BNO2/c1-11-7-9-15(10-8-11)14(2)16-12-5-3-4-6-13(12)17-14/h3-10H,1-2H3.
What are the key properties of 4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium?
4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium has a molecular weight of 227.07 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(8-methyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium is sourced from PubChem (CID 139056880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).