5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium

C20H14FN2O+ — CID 164778813

IUPAC5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1cccc2c1oc1c(-c3ccc(F)c[n+]3C)c(C)ccc12
InChIInChI=1S/C20H14FN2O/c1-12-7-9-15-14-5-4-6-16(22-2)19(14)24-20(15)18(12)17-10-8-13(21)11-23(17)3/h4-11H,1,3H3/q+1
InChIKeyMZTVKDXVSNBEFR-UHFFFAOYSA-N
MW317.34 g/mol
LogP5.08
Rot. Bonds1

About 5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium

5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 164778813) has the molecular formula C20H14FN2O+ and a molecular weight of 317.34 g/mol. Its IUPAC name is 5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID164778813
Molecular FormulaC20H14FN2O+
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Name5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1cccc2c1oc1c(-c3ccc(F)c[n+]3C)c(C)ccc12
InChIInChI=1S/C20H14FN2O/c1-12-7-9-15-14-5-4-6-16(22-2)19(14)24-20(15)18(12)17-10-8-13(21)11-23(17)3/h4-11H,1,3H3/q+1
InChIKeyMZTVKDXVSNBEFR-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'}

Analyze 5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium with MolForge

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Related Compounds

5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 164778604
5-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778697
5-fluoro-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 159857293
[4-tert-butyl-6-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane
CID 154615865
2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium
CID 154615505
2-(1-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615213
6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile
CID 166043386
2-(4-fluoro-6-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615904
2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium
CID 153464671
4-fluoro-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778695
4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778613
2-(6-isocyano-3-methyldibenzoselenophen-4-yl)-1,5-dimethylpyridin-1-ium
CID 154615165

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 164778813) is 5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1cccc2c1oc1c(-c3ccc(F)c[n+]3C)c(C)ccc12.
What is the InChIKey of 5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is MZTVKDXVSNBEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN2O/c1-12-7-9-15-14-5-4-6-16(22-2)19(14)24-20(15)18(12)17-10-8-13(21)11-23(17)3/h4-11H,1,3H3/q+1.
What are the key properties of 5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-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 5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 164778813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).