2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium

C20H14FN2O+ — CID 154615774

IUPAC2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2oc3ccc(C)c(-c4cccc[n+]4C)c3c2c1F
InChIInChI=1S/C20H14FN2O/c1-12-7-9-15-18(17(12)14-6-4-5-11-23(14)3)19-16(24-15)10-8-13(22-2)20(19)21/h4-11H,1,3H3/q+1
InChIKeyLGTXDBVPNPXOMS-UHFFFAOYSA-N
MW317.34 g/mol
LogP5.08
Rot. Bonds1

About 2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium

2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium (PubChem CID 154615774) has the molecular formula C20H14FN2O+ and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium
PubChem CID154615774
Molecular FormulaC20H14FN2O+
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Name2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2oc3ccc(C)c(-c4cccc[n+]4C)c3c2c1F
InChIInChI=1S/C20H14FN2O/c1-12-7-9-15-18(17(12)14-6-4-5-11-23(14)3)19-16(24-15)10-8-13(22-2)20(19)21/h4-11H,1,3H3/q+1
InChIKeyLGTXDBVPNPXOMS-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-(8-isocyano-2-methyl-7-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 161011662
2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 154616078
2-(7-isocyano-2-methyl-9-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 160831450
2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615525
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
2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 158917174
2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615787
2-(7-fluoro-2-methyl-8-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 161416380
2-(7-isocyano-3,6-dimethyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium
CID 154616221
2-(4-fluoro-6-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615904
2-(1-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615213
2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154616162

Frequently Asked Questions

What is the IUPAC name of 2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium (CID 154615774) is 2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1ccc2oc3ccc(C)c(-c4cccc[n+]4C)c3c2c1F.
What is the InChIKey of 2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium?
The InChIKey is LGTXDBVPNPXOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN2O/c1-12-7-9-15-18(17(12)14-6-4-5-11-23(14)3)19-16(24-15)10-8-13(22-2)20(19)21/h4-11H,1,3H3/q+1.
What are the key properties of 2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium?
2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-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-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 154615774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).