7,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile

C21H17N2O+ — CID 170251127

IUPAC7,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
SMILESCc1cc2oc3c(C#N)cccc3c2c(-c2cccc[n+]2C)c1C
InChIInChI=1S/C21H17N2O/c1-13-11-18-20(16-8-6-7-15(12-22)21(16)24-18)19(14(13)2)17-9-4-5-10-23(17)3/h4-11H,1-3H3/q+1
InChIKeyCYRWBZLVVNKDRC-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.57
Rot. Bonds1

About 7,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile

7,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile (PubChem CID 170251127) has the molecular formula C21H17N2O+ and a molecular weight of 313.38 g/mol. Its IUPAC name is 7,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name7,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
PubChem CID170251127
Molecular FormulaC21H17N2O+
Molecular Weight313.38 g/mol
Exact Mass313.13
IUPAC Name7,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
SMILESCc1cc2oc3c(C#N)cccc3c2c(-c2cccc[n+]2C)c1C
InChIInChI=1S/C21H17N2O/c1-13-11-18-20(16-8-6-7-15(12-22)21(16)24-18)19(14(13)2)17-9-4-5-10-23(17)3/h4-11H,1-3H3/q+1
InChIKeyCYRWBZLVVNKDRC-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

2,6-dimethyl-1-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 154616082
3,6-dimethyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616188
3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615534
2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile
CID 166043460
2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170251019
8-fluoro-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616187
6-isocyano-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615732
3,4-dimethyl-2-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 170251173
8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615290
2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170250647
7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-carbonitrile
CID 170251195
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)-9-trimethylgermyldibenzofuran-3-carbonitrile
CID 164849540

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?
The IUPAC name of 7,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile (CID 170251127) is 7,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile.
What is the SMILES notation for 7,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?
The canonical SMILES for 7,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile is Cc1cc2oc3c(C#N)cccc3c2c(-c2cccc[n+]2C)c1C.
What is the InChIKey of 7,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?
The InChIKey is CYRWBZLVVNKDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N2O/c1-13-11-18-20(16-8-6-7-15(12-22)21(16)24-18)19(14(13)2)17-9-4-5-10-23(17)3/h4-11H,1-3H3/q+1.
What are the key properties of 7,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile?
7,8-dimethyl-9-(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 7,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile is sourced from PubChem (CID 170251127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).