2-(1-isocyano-3,8-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium

C21H17N2O+ — CID 154615251

IUPAC2-(1-isocyano-3,8-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1c(-c2cccc[n+]2C)c(C)cc2oc3ccc(C)cc3c12
InChIInChI=1S/C21H17N2O/c1-13-8-9-17-15(11-13)20-18(24-17)12-14(2)19(21(20)22-3)16-7-5-6-10-23(16)4/h5-12H,1-2,4H3/q+1
InChIKeyZIJLRTHBCXCAOR-UHFFFAOYSA-N
MW313.38 g/mol
LogP5.25
Rot. Bonds1

About 2-(1-isocyano-3,8-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium

2-(1-isocyano-3,8-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium (PubChem CID 154615251) has the molecular formula C21H17N2O+ and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-(1-isocyano-3,8-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(1-isocyano-3,8-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium
PubChem CID154615251
Molecular FormulaC21H17N2O+
Molecular Weight313.38 g/mol
Exact Mass313.13
IUPAC Name2-(1-isocyano-3,8-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1c(-c2cccc[n+]2C)c(C)cc2oc3ccc(C)cc3c12
InChIInChI=1S/C21H17N2O/c1-13-8-9-17-15(11-13)20-18(24-17)12-14(2)19(21(20)22-3)16-7-5-6-10-23(16)4/h5-12H,1-2,4H3/q+1
InChIKeyZIJLRTHBCXCAOR-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

2-(1-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 154615428
2-(4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615520
2-(4-isocyano-2-methyl-8-propan-2-yldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615143
2-(9-fluoro-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615995
2-[4-isocyano-2-methyl-8-(2-methylpropyl)dibenzofuran-3-yl]-1-methylpyridin-1-ium
CID 154616058
2-(8-isocyano-2-methyl-7-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 161011662
2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615938
2-(7-isocyano-2-methyl-9-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 160831450
2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170251019
2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 154615774
2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615525
2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615420

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyano-3,8-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(1-isocyano-3,8-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium (CID 154615251) is 2-(1-isocyano-3,8-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(1-isocyano-3,8-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(1-isocyano-3,8-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1c(-c2cccc[n+]2C)c(C)cc2oc3ccc(C)cc3c12.
What is the InChIKey of 2-(1-isocyano-3,8-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium?
The InChIKey is ZIJLRTHBCXCAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N2O/c1-13-8-9-17-15(11-13)20-18(24-17)12-14(2)19(21(20)22-3)16-7-5-6-10-23(16)4/h5-12H,1-2,4H3/q+1.
What are the key properties of 2-(1-isocyano-3,8-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium?
2-(1-isocyano-3,8-dimethyldibenzofuran-2-yl)-1-methylpyridin-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-(1-isocyano-3,8-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 154615251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).