2-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]

C18H16BNO4 — CID 139056314

IUPAC2-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
SMILESCc1cccc[nH+]1.c1ccc2c(c1)O[B-]1(O2)Oc2ccccc2O1
InChIInChI=1S/C12H8BO4.C6H7N/c1-2-6-10-9(5-1)14-13(15-10)16-11-7-3-4-8-12(11)17-13;1-6-4-2-3-5-7-6/h1-8H;2-5H,1H3/q-1;/p+1
InChIKeyTWEZVBKKZUAZLS-UHFFFAOYSA-O
MW321.14 g/mol
LogP3.17
Rot. Bonds

About 2-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]

2-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] (PubChem CID 139056314) has the molecular formula C18H16BNO4 and a molecular weight of 321.14 g/mol. Its IUPAC name is 2-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene].

Molecular Properties

Compound Name2-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
PubChem CID139056314
Molecular FormulaC18H16BNO4
Molecular Weight321.14 g/mol
Exact Mass321.12
IUPAC Name2-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
SMILESCc1cccc[nH+]1.c1ccc2c(c1)O[B-]1(O2)Oc2ccccc2O1
InChIInChI=1S/C12H8BO4.C6H7N/c1-2-6-10-9(5-1)14-13(15-10)16-11-7-3-4-8-12(11)17-13;1-6-4-2-3-5-7-6/h1-8H;2-5H,1H3/q-1;/p+1
InChIKeyTWEZVBKKZUAZLS-UHFFFAOYSA-O
XLogP3.17
TPSA51.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(8,8'-Spirobi[7,9-dioxa-8-silanuidabicyclo[4.3.0]nona-1,3,5-triene]-8-yl)ethyl]pyridine
CID 138973788
4-methylpyridinium bis(pyrocatecholato-O,O')borate
CID 139056315
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
Benzene-1,2-diol;4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
CID 139066811
2-[(6Z)-6-pyrrol-1-ium-2-ylidenespiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-1H-pyrrole
CID 139180574
2-[(6Z)-6-(3,4-diethylpyrrol-1-ium-2-ylidene)spiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-3,4-diethyl-1H-pyrrole
CID 139180576
2-Methyl-8,8-diphenyl-7,9-dioxa-3-azonia-8-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene
CID 6711458
Spiro[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene-8,9'-8-oxa-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
CID 57628169
5-(1,3,2-Benzodioxaborol-2-yl)-2-phenylpyridine;platinum
CID 57702507
5-(1,3,2-Benzodioxaborol-2-yl)-2-phenylpyridine;iridium
CID 57702530
4-(1,3,2-Benzodioxaborol-2-yl)-2-phenylpyridine;platinum
CID 57702595
4-(1,3,2-Benzodioxaborol-2-yl)-2-phenylpyridine;iridium
CID 57702629

Frequently Asked Questions

What is the IUPAC name of 2-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
The IUPAC name of 2-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] (CID 139056314) is 2-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene].
What is the SMILES notation for 2-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
The canonical SMILES for 2-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] is Cc1cccc[nH+]1.c1ccc2c(c1)O[B-]1(O2)Oc2ccccc2O1.
What is the InChIKey of 2-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
The InChIKey is TWEZVBKKZUAZLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H8BO4.C6H7N/c1-2-6-10-9(5-1)14-13(15-10)16-11-7-3-4-8-12(11)17-13;1-6-4-2-3-5-7-6/h1-8H;2-5H,1H3/q-1;/p+1.
What are the key properties of 2-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
2-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] has a molecular weight of 321.14 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] is sourced from PubChem (CID 139056314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).