5-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium

C20H14FN2O+ — CID 164778697

IUPAC5-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2oc3c(-c4ccc(F)c[n+]4C)c(C)ccc3c2c1
InChIInChI=1S/C20H14FN2O/c1-12-4-7-15-16-10-14(22-2)6-9-18(16)24-20(15)19(12)17-8-5-13(21)11-23(17)3/h4-11H,1,3H3/q+1
InChIKeyULTLMNGYVBKQKS-UHFFFAOYSA-N
MW317.34 g/mol
LogP5.08
Rot. Bonds1

About 5-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium

5-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 164778697) has the molecular formula C20H14FN2O+ and a molecular weight of 317.34 g/mol. Its IUPAC name is 5-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name5-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID164778697
Molecular FormulaC20H14FN2O+
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Name5-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2oc3c(-c4ccc(F)c[n+]4C)c(C)ccc3c2c1
InChIInChI=1S/C20H14FN2O/c1-12-4-7-15-16-10-14(22-2)6-9-18(16)24-20(15)19(12)17-8-5-13(21)11-23(17)3/h4-11H,1,3H3/q+1
InChIKeyULTLMNGYVBKQKS-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

4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 164778666
5-fluoro-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 159857293
5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778813
2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium
CID 154615342
2,3,5-trideuterio-6-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
CID 164777966
2-(7-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium
CID 154615796
2-[8-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164777930
2-(8-isocyano-2-methyldibenzofuran-1-yl)-1,4,5-trimethylpyridin-1-ium
CID 154615347
4-dibenzofuran-3-yl-6-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169282673
4-fluoro-2-(7-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778764
4-fluoro-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778735
2-(6-deuterio-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 177273062

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 5-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 164778697) is 5-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 5-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 5-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1ccc2oc3c(-c4ccc(F)c[n+]4C)c(C)ccc3c2c1.
What is the InChIKey of 5-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is ULTLMNGYVBKQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN2O/c1-12-4-7-15-16-10-14(22-2)6-9-18(16)24-20(15)19(12)17-8-5-13(21)11-23(17)3/h4-11H,1,3H3/q+1.
What are the key properties of 5-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
5-fluoro-2-(8-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-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 164778697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).