1-(2,4-dinitrophenyl)-3-(4-methylphenyl)imidazol-1-ium

C16H13N4O4+ — CID 102578253

IUPAC1-(2,4-dinitrophenyl)-3-(4-methylphenyl)imidazol-1-ium
SMILESCc1ccc(-n2cc[n+](-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H13N4O4/c1-12-2-4-13(5-3-12)17-8-9-18(11-17)15-7-6-14(19(21)22)10-16(15)20(23)24/h2-11H,1H3/q+1
InChIKeyTWRNFNMWKAOTSY-UHFFFAOYSA-N
MW325.30 g/mol
LogP2.88
Rot. Bonds4

About 1-(2,4-dinitrophenyl)-3-(4-methylphenyl)imidazol-1-ium

1-(2,4-dinitrophenyl)-3-(4-methylphenyl)imidazol-1-ium (PubChem CID 102578253) has the molecular formula C16H13N4O4+ and a molecular weight of 325.30 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-3-(4-methylphenyl)imidazol-1-ium.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-3-(4-methylphenyl)imidazol-1-ium
PubChem CID102578253
Molecular FormulaC16H13N4O4+
Molecular Weight325.30 g/mol
Exact Mass325.09
IUPAC Name1-(2,4-dinitrophenyl)-3-(4-methylphenyl)imidazol-1-ium
SMILESCc1ccc(-n2cc[n+](-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H13N4O4/c1-12-2-4-13(5-3-12)17-8-9-18(11-17)15-7-6-14(19(21)22)10-16(15)20(23)24/h2-11H,1H3/q+1
InChIKeyTWRNFNMWKAOTSY-UHFFFAOYSA-N
XLogP2.88
TPSA95.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2,4-dinitrophenyl)-3-(4-methylphenyl)imidazol-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

1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)
CID 140885425
1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate
CID 11058408
2,4-dinitrophenol;4-methyl-1-oxidopyridin-1-ium
CID 139124088
1-(2,4-dinitrophenyl)pyridin-1-ium-4-carboxamide;hydrochloride
CID 86761100
4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride
CID 158426643
2-(4-methylphenyl)-1,3,5-trinitrobenzene
CID 22342000
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-(2,4-dinitrophenyl)-4-methoxypyridin-1-ium-3-sulfonamide
CID 139216729
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-(4-nitrophenyl)-3-tetradecylimidazol-3-ium bromide
CID 86653188
2-methyl-1-(4-methylphenyl)-5-nitrobenzimidazole
CID 622425
3-[1-(4-methyl-2-nitrophenyl)pyridin-1-ium-4-yl]imidazolidine-2,4-dione
CID 54453884

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-3-(4-methylphenyl)imidazol-1-ium?
The IUPAC name of 1-(2,4-dinitrophenyl)-3-(4-methylphenyl)imidazol-1-ium (CID 102578253) is 1-(2,4-dinitrophenyl)-3-(4-methylphenyl)imidazol-1-ium.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-3-(4-methylphenyl)imidazol-1-ium?
The canonical SMILES for 1-(2,4-dinitrophenyl)-3-(4-methylphenyl)imidazol-1-ium is Cc1ccc(-n2cc[n+](-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(2,4-dinitrophenyl)-3-(4-methylphenyl)imidazol-1-ium?
The InChIKey is TWRNFNMWKAOTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N4O4/c1-12-2-4-13(5-3-12)17-8-9-18(11-17)15-7-6-14(19(21)22)10-16(15)20(23)24/h2-11H,1H3/q+1.
What are the key properties of 1-(2,4-dinitrophenyl)-3-(4-methylphenyl)imidazol-1-ium?
1-(2,4-dinitrophenyl)-3-(4-methylphenyl)imidazol-1-ium has a molecular weight of 325.30 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-3-(4-methylphenyl)imidazol-1-ium is sourced from PubChem (CID 102578253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).