4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

C20H14FN2O+ — CID 170250705

IUPAC4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILESCc1cc2oc3c(F)c(C#N)ccc3c2cc1-c1cccc[n+]1C
InChIInChI=1S/C20H14FN2O/c1-12-9-18-16(10-15(12)17-5-3-4-8-23(17)2)14-7-6-13(11-22)19(21)20(14)24-18/h3-10H,1-2H3/q+1
InChIKeyNETZLTTYCZKOMZ-UHFFFAOYSA-N
MW317.34 g/mol
LogP4.40
Rot. Bonds1

About 4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 170250705) has the molecular formula C20H14FN2O+ and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
PubChem CID170250705
Molecular FormulaC20H14FN2O+
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Name4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILESCc1cc2oc3c(F)c(C#N)ccc3c2cc1-c1cccc[n+]1C
InChIInChI=1S/C20H14FN2O/c1-12-9-18-16(10-15(12)17-5-3-4-8-23(17)2)14-7-6-13(11-22)19(21)20(14)24-18/h3-10H,1-2H3/q+1
InChIKeyNETZLTTYCZKOMZ-UHFFFAOYSA-N
XLogP4.40
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(7-fluoro-3,6-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 160680313
4-cyclohexyl-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170252771
2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170253426
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-propan-2-yldibenzofuran-2-carbonitrile
CID 170252514
8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615290
8-methyl-3-(2-methylpropyl)-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252600
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile
CID 169077090
7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-carbonitrile
CID 170251195
6,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170251162
3-cyclohexyl-8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 154615185
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-trimethylsilylphenyl)dibenzofuran-2-carbonitrile
CID 174133821
6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile
CID 154615883

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The IUPAC name of 4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 170250705) is 4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is Cc1cc2oc3c(F)c(C#N)ccc3c2cc1-c1cccc[n+]1C.
What is the InChIKey of 4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The InChIKey is NETZLTTYCZKOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN2O/c1-12-9-18-16(10-15(12)17-5-3-4-8-23(17)2)14-7-6-13(11-22)19(21)20(14)24-18/h3-10H,1-2H3/q+1.
What are the key properties of 4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 317.34 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 170250705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).