6-methyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile

C19H14N3O+ — CID 170251819

IUPAC6-methyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile
SMILESCc1ccc2oc3ncc(C#N)cc3c2c1-c1cccc[n+]1C
InChIInChI=1S/C19H14N3O/c1-12-6-7-16-18(17(12)15-5-3-4-8-22(15)2)14-9-13(10-20)11-21-19(14)23-16/h3-9,11H,1-2H3/q+1
InChIKeyGHPRSZVCQOEMOV-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.65
Rot. Bonds1

About 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile

6-methyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile (PubChem CID 170251819) has the molecular formula C19H14N3O+ and a molecular weight of 300.34 g/mol. Its IUPAC name is 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile
PubChem CID170251819
Molecular FormulaC19H14N3O+
Molecular Weight300.34 g/mol
Exact Mass300.11
IUPAC Name6-methyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile
SMILESCc1ccc2oc3ncc(C#N)cc3c2c1-c1cccc[n+]1C
InChIInChI=1S/C19H14N3O/c1-12-6-7-16-18(17(12)15-5-3-4-8-22(15)2)14-9-13(10-20)11-21-19(14)23-16/h3-9,11H,1-2H3/q+1
InChIKeyGHPRSZVCQOEMOV-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-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile
CID 154615883
2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170251019
6-methyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-8-carbonitrile
CID 154615572
7-methyl-9-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 170253029
7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-2-carbonitrile
CID 170251986
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-5-carbonitrile
CID 154615999
6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170250912
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615534
7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 170251973
2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 158917174
2-cyclohexyl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615253

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile (CID 170251819) is 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile is Cc1ccc2oc3ncc(C#N)cc3c2c1-c1cccc[n+]1C.
What is the InChIKey of 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile?
The InChIKey is GHPRSZVCQOEMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N3O/c1-12-6-7-16-18(17(12)15-5-3-4-8-22(15)2)14-9-13(10-20)11-21-19(14)23-16/h3-9,11H,1-2H3/q+1.
What are the key properties of 6-methyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile?
6-methyl-5-(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-5-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 170251819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).