2,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile

C21H17N2O+ — CID 170250971

IUPAC2,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
SMILESCc1ccc2c(c1)oc1c(C#N)c(-c3cccc[n+]3C)c(C)cc12
InChIInChI=1S/C21H17N2O/c1-13-7-8-15-16-11-14(2)20(18-6-4-5-9-23(18)3)17(12-22)21(16)24-19(15)10-13/h4-11H,1-3H3/q+1
InChIKeyMMHNAVGLAWXBLM-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.57
Rot. Bonds1

About 2,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile

2,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile (PubChem CID 170250971) has the molecular formula C21H17N2O+ and a molecular weight of 313.38 g/mol. Its IUPAC name is 2,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name2,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
PubChem CID170250971
Molecular FormulaC21H17N2O+
Molecular Weight313.38 g/mol
Exact Mass313.13
IUPAC Name2,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
SMILESCc1ccc2c(c1)oc1c(C#N)c(-c3cccc[n+]3C)c(C)cc12
InChIInChI=1S/C21H17N2O/c1-13-7-8-15-16-11-14(2)20(18-6-4-5-9-23(18)3)17(12-22)21(16)24-19(15)10-13/h4-11H,1-3H3/q+1
InChIKeyMMHNAVGLAWXBLM-UHFFFAOYSA-N
XLogP4.57
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.57
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-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170250647
7-cyclohexyl-2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252802
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
9-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170253505
2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170253426
6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170250912
8-methyl-3-(2-methylpropyl)-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252600
6,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170251162
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyl-2-propan-2-yldibenzofuran-4-carbonitrile
CID 170253674
2-(4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615520
2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170251019
3,4-dimethyl-2-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 170251173

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?
The IUPAC name of 2,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile (CID 170250971) is 2,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile.
What is the SMILES notation for 2,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?
The canonical SMILES for 2,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile is Cc1ccc2c(c1)oc1c(C#N)c(-c3cccc[n+]3C)c(C)cc12.
What is the InChIKey of 2,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?
The InChIKey is MMHNAVGLAWXBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N2O/c1-13-7-8-15-16-11-14(2)20(18-6-4-5-9-23(18)3)17(12-22)21(16)24-19(15)10-13/h4-11H,1-3H3/q+1.
What are the key properties of 2,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?
2,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile has a molecular weight of 313.38 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile is sourced from PubChem (CID 170250971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).