6-(1,3-dimethylimidazol-1-ium-2-yl)-7-methyldibenzofuran-4-carbonitrile

C19H16N3O+ — CID 176787666

IUPAC6-(1,3-dimethylimidazol-1-ium-2-yl)-7-methyldibenzofuran-4-carbonitrile
SMILESCc1ccc2c(oc3c(C#N)cccc32)c1-c1n(C)cc[n+]1C
InChIInChI=1S/C19H16N3O/c1-12-7-8-15-14-6-4-5-13(11-20)17(14)23-18(15)16(12)19-21(2)9-10-22(19)3/h4-10H,1-3H3/q+1
InChIKeyJGURFGGKOBBOKD-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.60
Rot. Bonds1

About 6-(1,3-dimethylimidazol-1-ium-2-yl)-7-methyldibenzofuran-4-carbonitrile

6-(1,3-dimethylimidazol-1-ium-2-yl)-7-methyldibenzofuran-4-carbonitrile (PubChem CID 176787666) has the molecular formula C19H16N3O+ and a molecular weight of 302.36 g/mol. Its IUPAC name is 6-(1,3-dimethylimidazol-1-ium-2-yl)-7-methyldibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name6-(1,3-dimethylimidazol-1-ium-2-yl)-7-methyldibenzofuran-4-carbonitrile
PubChem CID176787666
Molecular FormulaC19H16N3O+
Molecular Weight302.36 g/mol
Exact Mass302.13
IUPAC Name6-(1,3-dimethylimidazol-1-ium-2-yl)-7-methyldibenzofuran-4-carbonitrile
SMILESCc1ccc2c(oc3c(C#N)cccc32)c1-c1n(C)cc[n+]1C
InChIInChI=1S/C19H16N3O/c1-12-7-8-15-14-6-4-5-13(11-20)17(14)23-18(15)16(12)19-21(2)9-10-22(19)3/h4-10H,1-3H3/q+1
InChIKeyJGURFGGKOBBOKD-UHFFFAOYSA-N
XLogP3.60
TPSA45.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-2-(6-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)imidazol-1-ium
CID 176787528
7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 164849873
4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline
CID 140827931
2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile
CID 166043452
1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium
CID 167387895
9-[3-cyano-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole-1-carbonitrile
CID 168794174
5-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-1,2,6-trimethyl-[1]benzofuro[2,3-d]imidazole
CID 140828080
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-5-trimethylgermylbenzonitrile
CID 166043450
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849912
7-methyl-4-phenyl-6-(1,3,4-trimethylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 162505753
4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166051410
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dimethylimidazol-1-ium-2-yl)-7-methyldibenzofuran-4-carbonitrile?
The IUPAC name of 6-(1,3-dimethylimidazol-1-ium-2-yl)-7-methyldibenzofuran-4-carbonitrile (CID 176787666) is 6-(1,3-dimethylimidazol-1-ium-2-yl)-7-methyldibenzofuran-4-carbonitrile.
What is the SMILES notation for 6-(1,3-dimethylimidazol-1-ium-2-yl)-7-methyldibenzofuran-4-carbonitrile?
The canonical SMILES for 6-(1,3-dimethylimidazol-1-ium-2-yl)-7-methyldibenzofuran-4-carbonitrile is Cc1ccc2c(oc3c(C#N)cccc32)c1-c1n(C)cc[n+]1C.
What is the InChIKey of 6-(1,3-dimethylimidazol-1-ium-2-yl)-7-methyldibenzofuran-4-carbonitrile?
The InChIKey is JGURFGGKOBBOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N3O/c1-12-7-8-15-14-6-4-5-13(11-20)17(14)23-18(15)16(12)19-21(2)9-10-22(19)3/h4-10H,1-3H3/q+1.
What are the key properties of 6-(1,3-dimethylimidazol-1-ium-2-yl)-7-methyldibenzofuran-4-carbonitrile?
6-(1,3-dimethylimidazol-1-ium-2-yl)-7-methyldibenzofuran-4-carbonitrile has a molecular weight of 302.36 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dimethylimidazol-1-ium-2-yl)-7-methyldibenzofuran-4-carbonitrile is sourced from PubChem (CID 176787666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).