2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanone

C13H13N3O3 — CID 2809581

IUPAC2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2cc([N+](=O)[O-])nc2C)cc1
InChIInChI=1S/C13H13N3O3/c1-9-3-5-11(6-4-9)12(17)7-15-8-13(16(18)19)14-10(15)2/h3-6,8H,7H2,1-2H3
InChIKeyHHKQXTFLOLZVEF-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.29
Rot. Bonds4

About 2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanone

2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanone (PubChem CID 2809581) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanone
PubChem CID2809581
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2cc([N+](=O)[O-])nc2C)cc1
InChIInChI=1S/C13H13N3O3/c1-9-3-5-11(6-4-9)12(17)7-15-8-13(16(18)19)14-10(15)2/h3-6,8H,7H2,1-2H3
InChIKeyHHKQXTFLOLZVEF-UHFFFAOYSA-N
XLogP2.29
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.29
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'}

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Related Compounds

2-(1H-Imidazol-1-yl)-1-(4-(2-phenylethyl)phenyl)ethanone
CID 52758
2-(1H-Imidazol-1-yl)-1-phenylethanone
CID 32235
1-(1,1'-Biphenyl)-4-yl-2-(1H-imidazol-1-yl)ethanone
CID 51709
Ethanone, 1-(4-cyclohexylphenyl)-2-(1H-imidazol-1-yl)-
CID 3057014
1H-Imidazol-2-yl(4-methylphenyl)methanone
CID 3661024
2-Imidazol-1-yl-1-(4-nitrophenyl)ethanone
CID 53600
Propiophenone, 3-(1-imidazolyl)-2-methyl-4'-phenyl-
CID 3057080
2-{4-nitrophenyl}-1-(1-methyl-1H-imidazol-2-yl)ethanone
CID 845876
1-(4-Chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
CID 2728453
Ethanone, 1-(4-fluorophenyl)-2-(2-methyl-4-nitro-1H-imidazol-1-yl)-
CID 2809586
(3,4-Dimethylphenyl)-(1-methylimidazol-2-yl)methanone
CID 3264798
1-(4-Chlorophenyl)-2-(4-nitroimidazol-1-yl)ethanone
CID 3511511

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanone (CID 2809581) is 2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)Cn2cc([N+](=O)[O-])nc2C)cc1.
What is the InChIKey of 2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanone?
The InChIKey is HHKQXTFLOLZVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-9-3-5-11(6-4-9)12(17)7-15-8-13(16(18)19)14-10(15)2/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanone?
2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanone has a molecular weight of 259.27 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-nitroimidazol-1-yl)-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 2809581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).