2-(1-fluoro-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium

C20H14FN2O+ — CID 154615387

IUPAC2-(1-fluoro-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(c1)oc1cc(-c3cccc[n+]3C)c(C)c(F)c12
InChIInChI=1S/C20H14FN2O/c1-12-15(16-6-4-5-9-23(16)3)11-18-19(20(12)21)14-8-7-13(22-2)10-17(14)24-18/h4-11H,1,3H3/q+1
InChIKeyKQVSJMVCXHNNBK-UHFFFAOYSA-N
MW317.34 g/mol
LogP5.08
Rot. Bonds1

About 2-(1-fluoro-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium

2-(1-fluoro-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium (PubChem CID 154615387) has the molecular formula C20H14FN2O+ and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-(1-fluoro-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(1-fluoro-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
PubChem CID154615387
Molecular FormulaC20H14FN2O+
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Name2-(1-fluoro-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(c1)oc1cc(-c3cccc[n+]3C)c(C)c(F)c12
InChIInChI=1S/C20H14FN2O/c1-12-15(16-6-4-5-9-23(16)3)11-18-19(20(12)21)14-8-7-13(22-2)10-17(14)24-18/h4-11H,1,3H3/q+1
InChIKeyKQVSJMVCXHNNBK-UHFFFAOYSA-N
XLogP5.08
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.34
LogP ≤ 55.08
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-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium
CID 176621919
2-(7-isocyano-2-methyl-9-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 160831450
2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 154615774
2-(9-fluoro-1-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-6-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 158118980
2-(7-isocyano-3-methyl-8-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 154615260
2-(7-fluoro-3,6-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 160680313
4-fluoro-2-(7-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778764
2-(7-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium
CID 154615796
2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154616196
2-(9-fluoro-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615995
2-(8-isocyano-2-methyl-7-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 161011662
1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium
CID 140827979

Frequently Asked Questions

What is the IUPAC name of 2-(1-fluoro-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(1-fluoro-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium (CID 154615387) is 2-(1-fluoro-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(1-fluoro-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(1-fluoro-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1ccc2c(c1)oc1cc(-c3cccc[n+]3C)c(C)c(F)c12.
What is the InChIKey of 2-(1-fluoro-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium?
The InChIKey is KQVSJMVCXHNNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN2O/c1-12-15(16-6-4-5-9-23(16)3)11-18-19(20(12)21)14-8-7-13(22-2)10-17(14)24-18/h4-11H,1,3H3/q+1.
What are the key properties of 2-(1-fluoro-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium?
2-(1-fluoro-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium has a molecular weight of 317.34 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoro-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 154615387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).