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

C20H15N2O+ — CID 154615520

IUPAC2-(4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1c(-c2cccc[n+]2C)c(C)cc2c1oc1ccccc12
InChIInChI=1S/C20H15N2O/c1-13-12-15-14-8-4-5-10-17(14)23-20(15)19(21-2)18(13)16-9-6-7-11-22(16)3/h4-12H,1,3H3/q+1
InChIKeyZXYDRWOIUUDPSE-UHFFFAOYSA-N
MW299.35 g/mol
LogP4.94
Rot. Bonds1

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

2-(4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium (PubChem CID 154615520) has the molecular formula C20H15N2O+ and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-(4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
PubChem CID154615520
Molecular FormulaC20H15N2O+
Molecular Weight299.35 g/mol
Exact Mass299.12
IUPAC Name2-(4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1c(-c2cccc[n+]2C)c(C)cc2c1oc1ccccc12
InChIInChI=1S/C20H15N2O/c1-13-12-15-14-8-4-5-10-17(14)23-20(15)19(21-2)18(13)16-9-6-7-11-22(16)3/h4-12H,1,3H3/q+1
InChIKeyZXYDRWOIUUDPSE-UHFFFAOYSA-N
XLogP4.94
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 54.94
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-(4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-isocyano-2-methyl-8-propan-2-yldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615143
2-(9-fluoro-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615995
2-(4-isocyano-2-methyldibenzofuran-3-yl)-1,4,5-trimethylpyridin-1-ium
CID 154616075
2-[4-isocyano-2-methyl-8-(2-methylpropyl)dibenzofuran-3-yl]-1-methylpyridin-1-ium
CID 154616058
2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170250647
2-(1-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 154615428
2-(1-isocyano-3,8-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 154615251
2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615361
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-(4-fluoro-6-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615904
1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium
CID 153418131
2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615938

Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium (CID 154615520) is 2-(4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1c(-c2cccc[n+]2C)c(C)cc2c1oc1ccccc12.
What is the InChIKey of 2-(4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium?
The InChIKey is ZXYDRWOIUUDPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N2O/c1-13-12-15-14-8-4-5-10-17(14)23-20(15)19(21-2)18(13)16-9-6-7-11-22(16)3/h4-12H,1,3H3/q+1.
What are the key properties of 2-(4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium?
2-(4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium has a molecular weight of 299.35 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 154615520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).