2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium

C21H17N2O+ — CID 154615505

IUPAC2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium
SMILES[C-]#[N+]c1cccc2c1oc1ccc(C)c(-c3ccc(C)c[n+]3C)c12
InChIInChI=1S/C21H17N2O/c1-13-8-10-17(23(4)12-13)19-14(2)9-11-18-20(19)15-6-5-7-16(22-3)21(15)24-18/h5-12H,1-2,4H3/q+1
InChIKeyMXFRNYRLAYENGM-UHFFFAOYSA-N
MW313.38 g/mol
LogP5.25
Rot. Bonds1

About 2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium

2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium (PubChem CID 154615505) has the molecular formula C21H17N2O+ and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium
PubChem CID154615505
Molecular FormulaC21H17N2O+
Molecular Weight313.38 g/mol
Exact Mass313.13
IUPAC Name2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium
SMILES[C-]#[N+]c1cccc2c1oc1ccc(C)c(-c3ccc(C)c[n+]3C)c12
InChIInChI=1S/C21H17N2O/c1-13-8-10-17(23(4)12-13)19-14(2)9-11-18-20(19)15-6-5-7-16(22-3)21(15)24-18/h5-12H,1-2,4H3/q+1
InChIKeyMXFRNYRLAYENGM-UHFFFAOYSA-N
XLogP5.25
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.38
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778613
2-(7-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium
CID 154615796
5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778813
2-(6-isocyano-3-methyldibenzoselenophen-4-yl)-1,5-dimethylpyridin-1-ium
CID 154615165
2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615525
2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 154616078
2-(1-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615213
1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyldibenzofuran-4-carbonitrile;9-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-1-carbonitrile;2-(6-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(7-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(8-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium
CID 161349091
6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile
CID 166043386
2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615420
5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 164778604
4-fluoro-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778695

Frequently Asked Questions

What is the IUPAC name of 2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium?
The IUPAC name of 2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium (CID 154615505) is 2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium.
What is the SMILES notation for 2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium?
The canonical SMILES for 2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium is [C-]#[N+]c1cccc2c1oc1ccc(C)c(-c3ccc(C)c[n+]3C)c12.
What is the InChIKey of 2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium?
The InChIKey is MXFRNYRLAYENGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N2O/c1-13-8-10-17(23(4)12-13)19-14(2)9-11-18-20(19)15-6-5-7-16(22-3)21(15)24-18/h5-12H,1-2,4H3/q+1.
What are the key properties of 2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium?
2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium has a molecular weight of 313.38 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium is sourced from PubChem (CID 154615505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).