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

C21H17N2O+ — CID 170251173

IUPAC3,4-dimethyl-2-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
SMILESCc1c(-c2cccc[n+]2C)c(C#N)c2c(oc3ccccc32)c1C
InChIInChI=1S/C21H17N2O/c1-13-14(2)21-20(15-8-4-5-10-18(15)24-21)16(12-22)19(13)17-9-6-7-11-23(17)3/h4-11H,1-3H3/q+1
InChIKeyMXGRMIHAMKXTCA-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.57
Rot. Bonds1

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

3,4-dimethyl-2-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile (PubChem CID 170251173) has the molecular formula C21H17N2O+ and a molecular weight of 313.38 g/mol. Its IUPAC name is 3,4-dimethyl-2-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile.

Molecular Properties

Compound Name3,4-dimethyl-2-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
PubChem CID170251173
Molecular FormulaC21H17N2O+
Molecular Weight313.38 g/mol
Exact Mass313.13
IUPAC Name3,4-dimethyl-2-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
SMILESCc1c(-c2cccc[n+]2C)c(C#N)c2c(oc3ccccc32)c1C
InChIInChI=1S/C21H17N2O/c1-13-14(2)21-20(15-8-4-5-10-18(15)24-21)16(12-22)19(13)17-9-6-7-11-23(17)3/h4-11H,1-3H3/q+1
InChIKeyMXGRMIHAMKXTCA-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
7,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170251127
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
2,7-dimethyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170250971
8-fluoro-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616187
6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170250912
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
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile
CID 167357518
3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615534
4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile
CID 154615269
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile
CID 170253625
6,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170251162

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
The IUPAC name of 3,4-dimethyl-2-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile (CID 170251173) is 3,4-dimethyl-2-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile.
What is the SMILES notation for 3,4-dimethyl-2-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
The canonical SMILES for 3,4-dimethyl-2-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile is Cc1c(-c2cccc[n+]2C)c(C#N)c2c(oc3ccccc32)c1C.
What is the InChIKey of 3,4-dimethyl-2-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
The InChIKey is MXGRMIHAMKXTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N2O/c1-13-14(2)21-20(15-8-4-5-10-18(15)24-21)16(12-22)19(13)17-9-6-7-11-23(17)3/h4-11H,1-3H3/q+1.
What are the key properties of 3,4-dimethyl-2-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile?
3,4-dimethyl-2-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-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 3,4-dimethyl-2-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile is sourced from PubChem (CID 170251173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).