2,4-dinitrophenol;4-methyl-1-oxidopyridin-1-ium

C12H11N3O6 — CID 139124088

IUPAC2,4-dinitrophenol;4-methyl-1-oxidopyridin-1-ium
SMILESCc1cc[n+]([O-])cc1.O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H4N2O5.C6H7NO/c9-6-2-1-4(7(10)11)3-5(6)8(12)13;1-6-2-4-7(8)5-3-6/h1-3,9H;2-5H,1H3
InChIKeyLWDRPZBNCUJMMH-UHFFFAOYSA-N
MW293.24 g/mol
LogP1.84
Rot. Bonds2

About 2,4-dinitrophenol;4-methyl-1-oxidopyridin-1-ium

2,4-dinitrophenol;4-methyl-1-oxidopyridin-1-ium (PubChem CID 139124088) has the molecular formula C12H11N3O6 and a molecular weight of 293.24 g/mol. Its IUPAC name is 2,4-dinitrophenol;4-methyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2,4-dinitrophenol;4-methyl-1-oxidopyridin-1-ium
PubChem CID139124088
Molecular FormulaC12H11N3O6
Molecular Weight293.24 g/mol
Exact Mass293.06
IUPAC Name2,4-dinitrophenol;4-methyl-1-oxidopyridin-1-ium
SMILESCc1cc[n+]([O-])cc1.O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H4N2O5.C6H7NO/c9-6-2-1-4(7(10)11)3-5(6)8(12)13;1-6-2-4-7(8)5-3-6/h1-3,9H;2-5H,1H3
InChIKeyLWDRPZBNCUJMMH-UHFFFAOYSA-N
XLogP1.84
TPSA133.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dinitrophenol;4-methoxy-1-oxidopyridin-1-ium
CID 139064927
copper;tetrakis(2,4-dinitrophenol);methanol
CID 11985774
azane;2,4-dinitrophenol;hydrate
CID 174664401
acetic acid;bis(2,4-dinitrophenol)
CID 88801874
4-methyl-2-nitrophenol;4-methylphenol
CID 21439085
butanoic acid;2,4-dinitrophenol
CID 175085952
bis[[(2-hydroxy-5-nitrophenyl)-oxoazaniumyl]oxy]lead
CID 137178721
4-nitro-1-oxidopyridin-1-ium;4-(4-nitrophenyl)phenol
CID 139089084
4-(4-amino-3-nitrophenyl)-2-nitrophenol
CID 91740397
3,8-dinitro-5,10-dioxidophenazine-5,10-diium-2-ol
CID 163378657
2,4-dinitrophenol;2H-tetrazole
CID 154637642
2-methyl-4-nitrophenol;molecular nitrogen
CID 166479227

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitrophenol;4-methyl-1-oxidopyridin-1-ium?
The IUPAC name of 2,4-dinitrophenol;4-methyl-1-oxidopyridin-1-ium (CID 139124088) is 2,4-dinitrophenol;4-methyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 2,4-dinitrophenol;4-methyl-1-oxidopyridin-1-ium?
The canonical SMILES for 2,4-dinitrophenol;4-methyl-1-oxidopyridin-1-ium is Cc1cc[n+]([O-])cc1.O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitrophenol;4-methyl-1-oxidopyridin-1-ium?
The InChIKey is LWDRPZBNCUJMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O5.C6H7NO/c9-6-2-1-4(7(10)11)3-5(6)8(12)13;1-6-2-4-7(8)5-3-6/h1-3,9H;2-5H,1H3.
What are the key properties of 2,4-dinitrophenol;4-methyl-1-oxidopyridin-1-ium?
2,4-dinitrophenol;4-methyl-1-oxidopyridin-1-ium has a molecular weight of 293.24 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitrophenol;4-methyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 139124088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).