2-[2-amino-3-methyl-4-(3-nitrophenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone

C19H19N4O3+ — CID 4035735

IUPAC2-[2-amino-3-methyl-4-(3-nitrophenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C[n+]2cc(-c3cccc([N+](=O)[O-])c3)n(C)c2N)cc1
InChIInChI=1S/C19H18N4O3/c1-13-6-8-14(9-7-13)18(24)12-22-11-17(21(2)19(22)20)15-4-3-5-16(10-15)23(25)26/h3-11,20H,12H2,1-2H3/p+1
InChIKeySPJZGWPXGHPHAK-UHFFFAOYSA-O
MW351.39 g/mol
LogP2.66
Rot. Bonds5

About 2-[2-amino-3-methyl-4-(3-nitrophenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone

2-[2-amino-3-methyl-4-(3-nitrophenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone (PubChem CID 4035735) has the molecular formula C19H19N4O3+ and a molecular weight of 351.39 g/mol. Its IUPAC name is 2-[2-amino-3-methyl-4-(3-nitrophenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[2-amino-3-methyl-4-(3-nitrophenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone
PubChem CID4035735
Molecular FormulaC19H19N4O3+
Molecular Weight351.39 g/mol
Exact Mass351.15
IUPAC Name2-[2-amino-3-methyl-4-(3-nitrophenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C[n+]2cc(-c3cccc([N+](=O)[O-])c3)n(C)c2N)cc1
InChIInChI=1S/C19H18N4O3/c1-13-6-8-14(9-7-13)18(24)12-22-11-17(21(2)19(22)20)15-4-3-5-16(10-15)23(25)26/h3-11,20H,12H2,1-2H3/p+1
InChIKeySPJZGWPXGHPHAK-UHFFFAOYSA-O
XLogP2.66
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.66
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-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 5161191
2-[2-amino-4-(3-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone
CID 5098935
2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone
CID 4209454
2-[2-amino-4-(3,4-dichlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone
CID 3981667
2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731365
2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 6617637
5-[4-(3-nitrophenyl)phenyl]-5-oxopentanoic acid
CID 174656927
2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone
CID 3520415
2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide
CID 44721774
1-(furan-2-ylmethyl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
CID 3346250
1-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
CID 3863533
2-methyl-5-(3-nitrophenyl)-1-octan-2-ylpyrrole-3-carboxamide
CID 3346252

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-methyl-4-(3-nitrophenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[2-amino-3-methyl-4-(3-nitrophenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone (CID 4035735) is 2-[2-amino-3-methyl-4-(3-nitrophenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[2-amino-3-methyl-4-(3-nitrophenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[2-amino-3-methyl-4-(3-nitrophenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)C[n+]2cc(-c3cccc([N+](=O)[O-])c3)n(C)c2N)cc1.
What is the InChIKey of 2-[2-amino-3-methyl-4-(3-nitrophenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone?
The InChIKey is SPJZGWPXGHPHAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18N4O3/c1-13-6-8-14(9-7-13)18(24)12-22-11-17(21(2)19(22)20)15-4-3-5-16(10-15)23(25)26/h3-11,20H,12H2,1-2H3/p+1.
What are the key properties of 2-[2-amino-3-methyl-4-(3-nitrophenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone?
2-[2-amino-3-methyl-4-(3-nitrophenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone has a molecular weight of 351.39 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-methyl-4-(3-nitrophenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 4035735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).