3-methylpyridin-1-ium;2,4,6-trinitrophenolate

C12H10N4O7 — CID 121007043

IUPAC3-methylpyridin-1-ium;2,4,6-trinitrophenolate
SMILESCc1ccc[nH+]c1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O7.C6H7N/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-6-3-2-4-7-5-6/h1-2,10H;2-5H,1H3
InChIKeyYTBDOMKYCRLEAW-UHFFFAOYSA-N
MW322.23 g/mol
LogP1.29
Rot. Bonds3

About 3-methylpyridin-1-ium;2,4,6-trinitrophenolate

3-methylpyridin-1-ium;2,4,6-trinitrophenolate (PubChem CID 121007043) has the molecular formula C12H10N4O7 and a molecular weight of 322.23 g/mol. Its IUPAC name is 3-methylpyridin-1-ium;2,4,6-trinitrophenolate.

Molecular Properties

Compound Name3-methylpyridin-1-ium;2,4,6-trinitrophenolate
PubChem CID121007043
Molecular FormulaC12H10N4O7
Molecular Weight322.23 g/mol
Exact Mass322.05
IUPAC Name3-methylpyridin-1-ium;2,4,6-trinitrophenolate
SMILESCc1ccc[nH+]c1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O7.C6H7N/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-6-3-2-4-7-5-6/h1-2,10H;2-5H,1H3
InChIKeyYTBDOMKYCRLEAW-UHFFFAOYSA-N
XLogP1.29
TPSA166.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methylpyridin-1-ium;2,4,6-trinitrophenolate 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

3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate
CID 132764843
calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
iron(3+);tris(2,4,6-trinitrophenolate);hydrate
CID 173341190
zinc;bis(2,4,6-trinitrophenolate);nonahydrate
CID 139060204
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
2-(4-methylphenyl)-1,3,5-trinitrobenzene
CID 22342000
2-methyl-1,3,5-trinitrobenzene
CID 87172748
2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate
CID 7038048
2-methoxy-N-methylcyclohepta-2,4,6-trien-1-imine;2,4,6-trinitrophenolate
CID 175684338
4-methylpyridin-1-ium-2-ol;4-methyl-1H-pyridin-2-one;2,4,6-trinitrophenolate
CID 139144317
2-[[[(3,5-dinitro-4-oxidophenyl)-oxoazaniumyl]oxy-tris(4-methylphenyl)-λ5-stibanyl]oxy-oxoazaniumyl]-4,6-dinitrophenolate
CID 137187108

Frequently Asked Questions

What is the IUPAC name of 3-methylpyridin-1-ium;2,4,6-trinitrophenolate?
The IUPAC name of 3-methylpyridin-1-ium;2,4,6-trinitrophenolate (CID 121007043) is 3-methylpyridin-1-ium;2,4,6-trinitrophenolate.
What is the SMILES notation for 3-methylpyridin-1-ium;2,4,6-trinitrophenolate?
The canonical SMILES for 3-methylpyridin-1-ium;2,4,6-trinitrophenolate is Cc1ccc[nH+]c1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.
What is the InChIKey of 3-methylpyridin-1-ium;2,4,6-trinitrophenolate?
The InChIKey is YTBDOMKYCRLEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O7.C6H7N/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-6-3-2-4-7-5-6/h1-2,10H;2-5H,1H3.
What are the key properties of 3-methylpyridin-1-ium;2,4,6-trinitrophenolate?
3-methylpyridin-1-ium;2,4,6-trinitrophenolate has a molecular weight of 322.23 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpyridin-1-ium;2,4,6-trinitrophenolate is sourced from PubChem (CID 121007043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).