4-methylpyridin-1-ium-2-ol;4-methyl-1H-pyridin-2-one;2,4,6-trinitrophenolate

C18H17N5O9 — CID 139144317

IUPAC4-methylpyridin-1-ium-2-ol;4-methyl-1H-pyridin-2-one;2,4,6-trinitrophenolate
SMILESCc1cc[nH+]c(O)c1.Cc1cc[nH]c(=O)c1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O7.2C6H7NO/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;2*1-5-2-3-7-6(8)4-5/h1-2,10H;2*2-4H,1H3,(H,7,8)
InChIKeyZCMHUWZWLLGQGL-UHFFFAOYSA-N
MW447.36 g/mol
LogP1.68
Rot. Bonds3

About 4-methylpyridin-1-ium-2-ol;4-methyl-1H-pyridin-2-one;2,4,6-trinitrophenolate

4-methylpyridin-1-ium-2-ol;4-methyl-1H-pyridin-2-one;2,4,6-trinitrophenolate (PubChem CID 139144317) has the molecular formula C18H17N5O9 and a molecular weight of 447.36 g/mol. Its IUPAC name is 4-methylpyridin-1-ium-2-ol;4-methyl-1H-pyridin-2-one;2,4,6-trinitrophenolate.

Molecular Properties

Compound Name4-methylpyridin-1-ium-2-ol;4-methyl-1H-pyridin-2-one;2,4,6-trinitrophenolate
PubChem CID139144317
Molecular FormulaC18H17N5O9
Molecular Weight447.36 g/mol
Exact Mass447.10
IUPAC Name4-methylpyridin-1-ium-2-ol;4-methyl-1H-pyridin-2-one;2,4,6-trinitrophenolate
SMILESCc1cc[nH+]c(O)c1.Cc1cc[nH]c(=O)c1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O7.2C6H7NO/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;2*1-5-2-3-7-6(8)4-5/h1-2,10H;2*2-4H,1H3,(H,7,8)
InChIKeyZCMHUWZWLLGQGL-UHFFFAOYSA-N
XLogP1.68
TPSA219.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-methylpyridin-1-ium;2,4,6-trinitrophenolate
CID 121007043
calcium bis(2,4,6-trinitrophenolate)
CID 517024
ethane;bis(4-methyl-1H-pyridin-2-one)
CID 158231683
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
zinc;bis(2,4,6-trinitrophenolate);nonahydrate
CID 139060204
iron(3+);tris(2,4,6-trinitrophenolate);hydrate
CID 173341190
3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate
CID 132764843
benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene
CID 88762858
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
sodium;hydride;2-methyl-4,6-dinitrophenol
CID 173366474
1H-imidazol-3-ium-5-ylmethanol;2,4,6-trinitrophenolate
CID 139066202
4-methylpyridin-1-ium-2-amine;4-nitrophenolate
CID 171934115

Frequently Asked Questions

What is the IUPAC name of 4-methylpyridin-1-ium-2-ol;4-methyl-1H-pyridin-2-one;2,4,6-trinitrophenolate?
The IUPAC name of 4-methylpyridin-1-ium-2-ol;4-methyl-1H-pyridin-2-one;2,4,6-trinitrophenolate (CID 139144317) is 4-methylpyridin-1-ium-2-ol;4-methyl-1H-pyridin-2-one;2,4,6-trinitrophenolate.
What is the SMILES notation for 4-methylpyridin-1-ium-2-ol;4-methyl-1H-pyridin-2-one;2,4,6-trinitrophenolate?
The canonical SMILES for 4-methylpyridin-1-ium-2-ol;4-methyl-1H-pyridin-2-one;2,4,6-trinitrophenolate is Cc1cc[nH+]c(O)c1.Cc1cc[nH]c(=O)c1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.
What is the InChIKey of 4-methylpyridin-1-ium-2-ol;4-methyl-1H-pyridin-2-one;2,4,6-trinitrophenolate?
The InChIKey is ZCMHUWZWLLGQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O7.2C6H7NO/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;2*1-5-2-3-7-6(8)4-5/h1-2,10H;2*2-4H,1H3,(H,7,8).
What are the key properties of 4-methylpyridin-1-ium-2-ol;4-methyl-1H-pyridin-2-one;2,4,6-trinitrophenolate?
4-methylpyridin-1-ium-2-ol;4-methyl-1H-pyridin-2-one;2,4,6-trinitrophenolate has a molecular weight of 447.36 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpyridin-1-ium-2-ol;4-methyl-1H-pyridin-2-one;2,4,6-trinitrophenolate is sourced from PubChem (CID 139144317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).