6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile

C19H14N3O+ — CID 154615883

IUPAC6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc2c(cc1-c1cccc[n+]1C)oc1ncc(C#N)cc12
InChIInChI=1S/C19H14N3O/c1-12-7-15-16-8-13(10-20)11-21-19(16)23-18(15)9-14(12)17-5-3-4-6-22(17)2/h3-9,11H,1-2H3/q+1
InChIKeyFAPOXMBWPFGJDY-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.65
Rot. Bonds1

About 6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile

6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile (PubChem CID 154615883) has the molecular formula C19H14N3O+ and a molecular weight of 300.34 g/mol. Its IUPAC name is 6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile
PubChem CID154615883
Molecular FormulaC19H14N3O+
Molecular Weight300.34 g/mol
Exact Mass300.11
IUPAC Name6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc2c(cc1-c1cccc[n+]1C)oc1ncc(C#N)cc12
InChIInChI=1S/C19H14N3O/c1-12-7-15-16-8-13(10-20)11-21-19(16)23-18(15)9-14(12)17-5-3-4-6-22(17)2/h3-9,11H,1-2H3/q+1
InChIKeyFAPOXMBWPFGJDY-UHFFFAOYSA-N
XLogP3.65
TPSA53.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-methyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile
CID 170251819
8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615290
4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170250705
3-cyclohexyl-8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 154615185
8-methyl-3-(2-methylpropyl)-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252600
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 176787645
5,12-dimethyl-13-(1-methylpyridin-1-ium-2-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 140828100
6,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170251162
1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium
CID 140827979
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-propan-2-yldibenzofuran-2-carbonitrile
CID 170252514
4-cyclohexyl-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170252771
9-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170253505

Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile (CID 154615883) is 6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile is Cc1cc2c(cc1-c1cccc[n+]1C)oc1ncc(C#N)cc12.
What is the InChIKey of 6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile?
The InChIKey is FAPOXMBWPFGJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N3O/c1-12-7-15-16-8-13(10-20)11-21-19(16)23-18(15)9-14(12)17-5-3-4-6-22(17)2/h3-9,11H,1-2H3/q+1.
What are the key properties of 6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile?
6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile has a molecular weight of 300.34 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 154615883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).