2-(7-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium

C21H17N2O+ — CID 154615796

IUPAC2-(7-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(c1)oc1ccc(C)c(-c3ccc(C)c[n+]3C)c12
InChIInChI=1S/C21H17N2O/c1-13-5-9-17(23(4)12-13)20-14(2)6-10-18-21(20)16-8-7-15(22-3)11-19(16)24-18/h5-12H,1-2,4H3/q+1
InChIKeyLXUSBEPNLPEPEE-UHFFFAOYSA-N
MW313.38 g/mol
LogP5.25
Rot. Bonds1

About 2-(7-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium

2-(7-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium (PubChem CID 154615796) has the molecular formula C21H17N2O+ and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-(7-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2-(7-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium
PubChem CID154615796
Molecular FormulaC21H17N2O+
Molecular Weight313.38 g/mol
Exact Mass313.13
IUPAC Name2-(7-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(c1)oc1ccc(C)c(-c3ccc(C)c[n+]3C)c12
InChIInChI=1S/C21H17N2O/c1-13-5-9-17(23(4)12-13)20-14(2)6-10-18-21(20)16-8-7-15(22-3)11-19(16)24-18/h5-12H,1-2,4H3/q+1
InChIKeyLXUSBEPNLPEPEE-UHFFFAOYSA-N
XLogP5.25
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.38
LogP ≤ 55.25
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 2-(7-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium with MolForge

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Related Compounds

4-fluoro-2-(7-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778764
2-(8-isocyano-2-methyldibenzofuran-1-yl)-1,4,5-trimethylpyridin-1-ium
CID 154615347
2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium
CID 154615505
2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium
CID 154615342
5-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778697
2-[8-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164777930
1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyldibenzofuran-4-carbonitrile;9-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-1-carbonitrile;2-(6-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(7-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(8-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium
CID 161349091
5-(1,5-dimethylpyridin-1-ium-2-yl)-6-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-[1]benzofuro[2,3-c]pyridine
CID 157225484
2-(6-isocyano-3-methyldibenzoselenophen-4-yl)-1,5-dimethylpyridin-1-ium
CID 154615165
5-deuterio-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 163965384
5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 161438044
2-(7-isocyano-2-methyl-9-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 160831450

Frequently Asked Questions

What is the IUPAC name of 2-(7-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium?
The IUPAC name of 2-(7-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium (CID 154615796) is 2-(7-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium.
What is the SMILES notation for 2-(7-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium?
The canonical SMILES for 2-(7-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium is [C-]#[N+]c1ccc2c(c1)oc1ccc(C)c(-c3ccc(C)c[n+]3C)c12.
What is the InChIKey of 2-(7-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium?
The InChIKey is LXUSBEPNLPEPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N2O/c1-13-5-9-17(23(4)12-13)20-14(2)6-10-18-21(20)16-8-7-15(22-3)11-19(16)24-18/h5-12H,1-2,4H3/q+1.
What are the key properties of 2-(7-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium?
2-(7-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium has a molecular weight of 313.38 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium is sourced from PubChem (CID 154615796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).