1-(1-methylimidazol-2-yl)-2-(4-nitrophenyl)ethanone

C12H11N3O3 — CID 845876

IUPAC1-(1-methylimidazol-2-yl)-2-(4-nitrophenyl)ethanone
SMILESCn1ccnc1C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O3/c1-14-7-6-13-12(14)11(16)8-9-2-4-10(5-3-9)15(17)18/h2-7H,8H2,1H3
InChIKeyPILKORPOCYTULC-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.75
Rot. Bonds4

About 1-(1-methylimidazol-2-yl)-2-(4-nitrophenyl)ethanone

1-(1-methylimidazol-2-yl)-2-(4-nitrophenyl)ethanone (PubChem CID 845876) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 1-(1-methylimidazol-2-yl)-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(1-methylimidazol-2-yl)-2-(4-nitrophenyl)ethanone
PubChem CID845876
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name1-(1-methylimidazol-2-yl)-2-(4-nitrophenyl)ethanone
SMILESCn1ccnc1C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O3/c1-14-7-6-13-12(14)11(16)8-9-2-4-10(5-3-9)15(17)18/h2-7H,8H2,1H3
InChIKeyPILKORPOCYTULC-UHFFFAOYSA-N
XLogP1.75
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.75
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

1-(4-nitrophenethyl)-1H-imidazole
CID 3317166
1-(4-Nitrobenzyl)-1H-imidazole
CID 585819
(4-aminophenyl)(1-methyl-1H-imidazol-2-yl)methanone
CID 4961864
2-Imidazol-1-yl-1-(4-nitrophenyl)ethanone
CID 53600
2-(2-methyl-4-nitro-1H-imidazol-1-yl)-1-(4-methylphenyl)ethan-1-one
CID 2809581
1-(4-Aminophenyl)-2-(1h-imidazol-1-yl)ethanone
CID 53602
4-[2-Methyl-3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]-2,2-diphenylbutanamide bromide
CID 44333111
N-(4-ethylphenyl)-2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetamide
CID 780277
N-(4-ethylphenyl)-2-{4-nitro-1H-imidazol-1-yl}acetamide
CID 1099820
Ethanone, 1-(4-fluorophenyl)-2-(2-methyl-4-nitro-1H-imidazol-1-yl)-
CID 2809586
Imidazole, 2-nitro-1-(p-nitrobenzyl)-
CID 100456
1-(4-(2-methyl-1H-imidazol-1-yl)phenyl)ethan-1-one
CID 28414435

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-2-yl)-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-(1-methylimidazol-2-yl)-2-(4-nitrophenyl)ethanone (CID 845876) is 1-(1-methylimidazol-2-yl)-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-(1-methylimidazol-2-yl)-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-(1-methylimidazol-2-yl)-2-(4-nitrophenyl)ethanone is Cn1ccnc1C(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(1-methylimidazol-2-yl)-2-(4-nitrophenyl)ethanone?
The InChIKey is PILKORPOCYTULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-14-7-6-13-12(14)11(16)8-9-2-4-10(5-3-9)15(17)18/h2-7H,8H2,1H3.
What are the key properties of 1-(1-methylimidazol-2-yl)-2-(4-nitrophenyl)ethanone?
1-(1-methylimidazol-2-yl)-2-(4-nitrophenyl)ethanone has a molecular weight of 245.24 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-2-yl)-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 845876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).