2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone

C20H21N4O3+ — CID 5161191

IUPAC2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
SMILESCc1ccc(-c2c[n+](CC(=O)c3cccc([N+](=O)[O-])c3)c(N)n2C)cc1C
InChIInChI=1S/C20H20N4O3/c1-13-7-8-15(9-14(13)2)18-11-23(20(21)22(18)3)12-19(25)16-5-4-6-17(10-16)24(26)27/h4-11,21H,12H2,1-3H3/p+1
InChIKeyLBLRRBSUFWNDOT-UHFFFAOYSA-O
MW365.41 g/mol
LogP2.97
Rot. Bonds5

About 2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone

2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone (PubChem CID 5161191) has the molecular formula C20H21N4O3+ and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
PubChem CID5161191
Molecular FormulaC20H21N4O3+
Molecular Weight365.41 g/mol
Exact Mass365.16
IUPAC Name2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
SMILESCc1ccc(-c2c[n+](CC(=O)c3cccc([N+](=O)[O-])c3)c(N)n2C)cc1C
InChIInChI=1S/C20H20N4O3/c1-13-7-8-15(9-14(13)2)18-11-23(20(21)22(18)3)12-19(25)16-5-4-6-17(10-16)24(26)27/h4-11,21H,12H2,1-3H3/p+1
InChIKeyLBLRRBSUFWNDOT-UHFFFAOYSA-O
XLogP2.97
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[2-amino-3-methyl-4-(3-nitrophenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone
CID 4035735
2-[2-amino-4-(3-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone
CID 5098935
2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone
CID 3520415
2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone
CID 4209454
2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 6617637
(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
CID 3084858
2-[2-amino-4-(3,4-dichlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone
CID 3981667
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone
CID 3991793
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4031039
[2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate
CID 1347036
2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide
CID 44721774

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone (CID 5161191) is 2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone is Cc1ccc(-c2c[n+](CC(=O)c3cccc([N+](=O)[O-])c3)c(N)n2C)cc1C.
What is the InChIKey of 2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone?
The InChIKey is LBLRRBSUFWNDOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N4O3/c1-13-7-8-15(9-14(13)2)18-11-23(20(21)22(18)3)12-19(25)16-5-4-6-17(10-16)24(26)27/h4-11,21H,12H2,1-3H3/p+1.
What are the key properties of 2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone?
2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone has a molecular weight of 365.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 5161191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).