benzene-1,2-diol;4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]

C24H22BNO6 — CID 139066811

IUPACbenzene-1,2-diol;4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
SMILESCc1cc[nH+]cc1.Oc1ccccc1O.c1ccc2c(c1)O[B-]1(O2)Oc2ccccc2O1
InChIInChI=1S/C12H8BO4.C6H7N.C6H6O2/c1-2-6-10-9(5-1)14-13(15-10)16-11-7-3-4-8-12(11)17-13;1-6-2-4-7-5-3-6;7-5-3-1-2-4-6(5)8/h1-8H;2-5H,1H3;1-4,7-8H/q-1;;/p+1
InChIKeyVGOAXRWXODYRFO-UHFFFAOYSA-O
MW431.25 g/mol
LogP4.27
Rot. Bonds

About benzene-1,2-diol;4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]

benzene-1,2-diol;4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] (PubChem CID 139066811) has the molecular formula C24H22BNO6 and a molecular weight of 431.25 g/mol. Its IUPAC name is benzene-1,2-diol;4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene].

Molecular Properties

Compound Namebenzene-1,2-diol;4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
PubChem CID139066811
Molecular FormulaC24H22BNO6
Molecular Weight431.25 g/mol
Exact Mass431.15
IUPAC Namebenzene-1,2-diol;4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
SMILESCc1cc[nH+]cc1.Oc1ccccc1O.c1ccc2c(c1)O[B-]1(O2)Oc2ccccc2O1
InChIInChI=1S/C12H8BO4.C6H7N.C6H6O2/c1-2-6-10-9(5-1)14-13(15-10)16-11-7-3-4-8-12(11)17-13;1-6-2-4-7-5-3-6;7-5-3-1-2-4-6(5)8/h1-8H;2-5H,1H3;1-4,7-8H/q-1;;/p+1
InChIKeyVGOAXRWXODYRFO-UHFFFAOYSA-O
XLogP4.27
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.25
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzene-1,2-diol;4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] with MolForge

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Related Compounds

2-methylpyridinium bis(pyrocatecholato-O,O')borate
CID 139056314
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 139056882
benzene-1,2-diol;benzene-1,4-diol;phenol;3-[(2S)-1,2,3,6-tetrahydropyridin-2-yl]pyridine
CID 70356645
2-chloro-1,3,2-benzodioxaphosphole;methanol;2-methoxy-1,3,2-benzodioxaphosphole;4H-pyridin-1-ium-4-ylium;chloride
CID 161647570

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diol;4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
The IUPAC name of 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) is benzene-1,2-diol;4-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 benzene-1,2-diol;4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
The canonical SMILES for benzene-1,2-diol;4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] is Cc1cc[nH+]cc1.Oc1ccccc1O.c1ccc2c(c1)O[B-]1(O2)Oc2ccccc2O1.
What is the InChIKey of benzene-1,2-diol;4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
The InChIKey is VGOAXRWXODYRFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H8BO4.C6H7N.C6H6O2/c1-2-6-10-9(5-1)14-13(15-10)16-11-7-3-4-8-12(11)17-13;1-6-2-4-7-5-3-6;7-5-3-1-2-4-6(5)8/h1-8H;2-5H,1H3;1-4,7-8H/q-1;;/p+1.
What are the key properties of benzene-1,2-diol;4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
benzene-1,2-diol;4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] has a molecular weight of 431.25 g/mol, XLogP of 4.27, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diol;4-methylpyridin-1-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] is sourced from PubChem (CID 139066811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).