2-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium

C14H13N2+ — CID 176621919

IUPAC2-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc(-c2cccc[n+]2C)c(C)c1
InChIInChI=1S/C14H13N2/c1-11-10-12(15-2)7-8-13(11)14-6-4-5-9-16(14)3/h4-10H,1,3H3/q+1
InChIKeyKYXIEYSXLUMRKJ-UHFFFAOYSA-N
MW209.27 g/mol
LogP3.04
Rot. Bonds1

About 2-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium

2-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium (PubChem CID 176621919) has the molecular formula C14H13N2+ and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium
PubChem CID176621919
Molecular FormulaC14H13N2+
Molecular Weight209.27 g/mol
Exact Mass209.11
IUPAC Name2-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc(-c2cccc[n+]2C)c(C)c1
InChIInChI=1S/C14H13N2/c1-11-10-12(15-2)7-8-13(11)14-6-4-5-9-16(14)3/h4-10H,1,3H3/q+1
InChIKeyKYXIEYSXLUMRKJ-UHFFFAOYSA-N
XLogP3.04
TPSA8.24 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(1-fluoro-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615387
2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium
CID 154615193
2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154616196
2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium
CID 158988048
4-tert-butyl-2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylpyridin-1-ium;chloromethane;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium
CID 157248189
2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615663
2-(7-isocyano-3-methyl-8-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 154615260
1-methyl-2-(1,5,8,9,9,10,10,11,11-nonamethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridin-1-ium
CID 140720316
1-methyl-2-(1,3,6-trimethyl-2,3-dihydro-1H-inden-5-yl)pyridin-1-ium
CID 177074990
2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 158240011
2-(7-isocyano-2-methyl-9-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 160831450
1-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium dichloride
CID 69331009

Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium (CID 176621919) is 2-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium is [C-]#[N+]c1ccc(-c2cccc[n+]2C)c(C)c1.
What is the InChIKey of 2-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium?
The InChIKey is KYXIEYSXLUMRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N2/c1-11-10-12(15-2)7-8-13(11)14-6-4-5-9-16(14)3/h4-10H,1,3H3/q+1.
What are the key properties of 2-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium?
2-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium has a molecular weight of 209.27 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium is sourced from PubChem (CID 176621919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).