2-(9-fluoro-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium

C20H14FN2O+ — CID 154615995

IUPAC2-(9-fluoro-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1c(-c2cccc[n+]2C)c(C)cc2c1oc1cccc(F)c12
InChIInChI=1S/C20H14FN2O/c1-12-11-13-18-14(21)7-6-9-16(18)24-20(13)19(22-2)17(12)15-8-4-5-10-23(15)3/h4-11H,1,3H3/q+1
InChIKeyHIUDFAYPNNXGEZ-UHFFFAOYSA-N
MW317.34 g/mol
LogP5.08
Rot. Bonds1

About 2-(9-fluoro-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium

2-(9-fluoro-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium (PubChem CID 154615995) has the molecular formula C20H14FN2O+ and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-(9-fluoro-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(9-fluoro-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
PubChem CID154615995
Molecular FormulaC20H14FN2O+
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Name2-(9-fluoro-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1c(-c2cccc[n+]2C)c(C)cc2c1oc1cccc(F)c12
InChIInChI=1S/C20H14FN2O/c1-12-11-13-18-14(21)7-6-9-16(18)24-20(13)19(22-2)17(12)15-8-4-5-10-23(15)3/h4-11H,1,3H3/q+1
InChIKeyHIUDFAYPNNXGEZ-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-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-[4-isocyano-2-methyl-8-(2-methylpropyl)dibenzofuran-3-yl]-1-methylpyridin-1-ium
CID 154616058
2-(1-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 154615428
1-methyl-2-(3-methyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-1-ium
CID 148768297
2-(1-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615213
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-(1-isocyano-3,8-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 154615251
2-(4-isocyano-2-methyldibenzofuran-3-yl)-1,4,5-trimethylpyridin-1-ium
CID 154616075
2-(4-fluoro-6-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615904
2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615663
2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615361

Frequently Asked Questions

What is the IUPAC name of 2-(9-fluoro-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(9-fluoro-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium (CID 154615995) is 2-(9-fluoro-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(9-fluoro-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(9-fluoro-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1c(-c2cccc[n+]2C)c(C)cc2c1oc1cccc(F)c12.
What is the InChIKey of 2-(9-fluoro-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium?
The InChIKey is HIUDFAYPNNXGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN2O/c1-12-11-13-18-14(21)7-6-9-16(18)24-20(13)19(22-2)17(12)15-8-4-5-10-23(15)3/h4-11H,1,3H3/q+1.
What are the key properties of 2-(9-fluoro-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium?
2-(9-fluoro-4-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-(9-fluoro-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 154615995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).