7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-propan-2-yldibenzofuran-2-carbonitrile

C23H21N2O+ — CID 170252514

IUPAC7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-propan-2-yldibenzofuran-2-carbonitrile
SMILESCc1cc2oc3ccc(C#N)c(C(C)C)c3c2cc1-c1cccc[n+]1C
InChIInChI=1S/C23H21N2O/c1-14(2)22-16(13-24)8-9-20-23(22)18-12-17(15(3)11-21(18)26-20)19-7-5-6-10-25(19)4/h5-12,14H,1-4H3/q+1
InChIKeyRZFSTYNYYJSQDT-UHFFFAOYSA-N
MW341.43 g/mol
LogP5.38
Rot. Bonds2

About 7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-propan-2-yldibenzofuran-2-carbonitrile

7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-propan-2-yldibenzofuran-2-carbonitrile (PubChem CID 170252514) has the molecular formula C23H21N2O+ and a molecular weight of 341.43 g/mol. Its IUPAC name is 7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-propan-2-yldibenzofuran-2-carbonitrile.

Molecular Properties

Compound Name7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-propan-2-yldibenzofuran-2-carbonitrile
PubChem CID170252514
Molecular FormulaC23H21N2O+
Molecular Weight341.43 g/mol
Exact Mass341.16
IUPAC Name7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-propan-2-yldibenzofuran-2-carbonitrile
SMILESCc1cc2oc3ccc(C#N)c(C(C)C)c3c2cc1-c1cccc[n+]1C
InChIInChI=1S/C23H21N2O/c1-14(2)22-16(13-24)8-9-20-23(22)18-12-17(15(3)11-21(18)26-20)19-7-5-6-10-25(19)4/h5-12,14H,1-4H3/q+1
InChIKeyRZFSTYNYYJSQDT-UHFFFAOYSA-N
XLogP5.38
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.43
LogP ≤ 55.38
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

8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615290
4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170250705
2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170251019
2-(7-isocyano-3-methyl-8-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 154615260
3-cyclohexyl-8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 154615185
4-cyclohexyl-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170252771
7-methyl-9-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yldibenzofuran-3-carbonitrile
CID 170253885
1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium
CID 140827979
7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 170251327
6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile
CID 154615883
8-methyl-3-(2-methylpropyl)-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252600
8-fluoro-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616187

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-propan-2-yldibenzofuran-2-carbonitrile?
The IUPAC name of 7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-propan-2-yldibenzofuran-2-carbonitrile (CID 170252514) is 7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-propan-2-yldibenzofuran-2-carbonitrile.
What is the SMILES notation for 7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-propan-2-yldibenzofuran-2-carbonitrile?
The canonical SMILES for 7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-propan-2-yldibenzofuran-2-carbonitrile is Cc1cc2oc3ccc(C#N)c(C(C)C)c3c2cc1-c1cccc[n+]1C.
What is the InChIKey of 7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-propan-2-yldibenzofuran-2-carbonitrile?
The InChIKey is RZFSTYNYYJSQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N2O/c1-14(2)22-16(13-24)8-9-20-23(22)18-12-17(15(3)11-21(18)26-20)19-7-5-6-10-25(19)4/h5-12,14H,1-4H3/q+1.
What are the key properties of 7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-propan-2-yldibenzofuran-2-carbonitrile?
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-propan-2-yldibenzofuran-2-carbonitrile has a molecular weight of 341.43 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-propan-2-yldibenzofuran-2-carbonitrile is sourced from PubChem (CID 170252514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).