6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

C20H14FN2O+ — CID 170250912

IUPAC6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILESCc1cc(F)c2oc3cc(C#N)ccc3c2c1-c1cccc[n+]1C
InChIInChI=1S/C20H14FN2O/c1-12-9-15(21)20-19(18(12)16-5-3-4-8-23(16)2)14-7-6-13(11-22)10-17(14)24-20/h3-10H,1-2H3/q+1
InChIKeyXWTHRKIWCWSEHE-UHFFFAOYSA-N
MW317.34 g/mol
LogP4.40
Rot. Bonds1

About 6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 170250912) has the molecular formula C20H14FN2O+ and a molecular weight of 317.34 g/mol. Its IUPAC name is 6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
PubChem CID170250912
Molecular FormulaC20H14FN2O+
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Name6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILESCc1cc(F)c2oc3cc(C#N)ccc3c2c1-c1cccc[n+]1C
InChIInChI=1S/C20H14FN2O/c1-12-9-15(21)20-19(18(12)16-5-3-4-8-23(16)2)14-7-6-13(11-22)10-17(14)24-20/h3-10H,1-2H3/q+1
InChIKeyXWTHRKIWCWSEHE-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'}

Analyze 6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170253505
6,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170251162
8-fluoro-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616187
7-methyl-9-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 170253029
2,6-dimethyl-1-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 154616082
2,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170250971
2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170250647
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
6-methyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile
CID 170251819
4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170250705
6-fluoro-2-iodo-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile
CID 170336493

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The IUPAC name of 6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 170250912) is 6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is Cc1cc(F)c2oc3cc(C#N)ccc3c2c1-c1cccc[n+]1C.
What is the InChIKey of 6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The InChIKey is XWTHRKIWCWSEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN2O/c1-12-9-15(21)20-19(18(12)16-5-3-4-8-23(16)2)14-7-6-13(11-22)10-17(14)24-20/h3-10H,1-2H3/q+1.
What are the key properties of 6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
6-fluoro-8-methyl-9-(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 6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 170250912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).