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

C20H15N2O+ — CID 170250647

IUPAC2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
SMILESCc1cc2c(oc3ccccc32)c(C#N)c1-c1cccc[n+]1C
InChIInChI=1S/C20H15N2O/c1-13-11-15-14-7-3-4-9-18(14)23-20(15)16(12-21)19(13)17-8-5-6-10-22(17)2/h3-11H,1-2H3/q+1
InChIKeyBKBRIRWCAVGQPA-UHFFFAOYSA-N
MW299.35 g/mol
LogP4.26
Rot. Bonds1

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

2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile (PubChem CID 170250647) has the molecular formula C20H15N2O+ and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
PubChem CID170250647
Molecular FormulaC20H15N2O+
Molecular Weight299.35 g/mol
Exact Mass299.12
IUPAC Name2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
SMILESCc1cc2c(oc3ccccc32)c(C#N)c1-c1cccc[n+]1C
InChIInChI=1S/C20H15N2O/c1-13-11-15-14-7-3-4-9-18(14)23-20(15)16(12-21)19(13)17-8-5-6-10-22(17)2/h3-11H,1-2H3/q+1
InChIKeyBKBRIRWCAVGQPA-UHFFFAOYSA-N
XLogP4.26
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 54.26
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-dimethyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170250971
7-cyclohexyl-2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252802
2-(4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615520
3,4-dimethyl-2-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 170251173
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
1-methyl-2-(3-methyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-1-ium
CID 148768297
8-fluoro-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616187
7,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170251127
1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium
CID 153418131
4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849709
4-dibenzofuran-2-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849837
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyl-2-propan-2-yldibenzofuran-4-carbonitrile
CID 170253674

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?
The IUPAC name of 2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile (CID 170250647) is 2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile.
What is the SMILES notation for 2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?
The canonical SMILES for 2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile is Cc1cc2c(oc3ccccc32)c(C#N)c1-c1cccc[n+]1C.
What is the InChIKey of 2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?
The InChIKey is BKBRIRWCAVGQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N2O/c1-13-11-15-14-7-3-4-9-18(14)23-20(15)16(12-21)19(13)17-8-5-6-10-22(17)2/h3-11H,1-2H3/q+1.
What are the key properties of 2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?
2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile has a molecular weight of 299.35 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile is sourced from PubChem (CID 170250647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).