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

C12H11N3O3 — CID 57381535

IUPAC2-(4-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone
SMILESCc1cn(CC(=O)c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C12H11N3O3/c1-9-6-14(8-13-9)7-12(16)10-2-4-11(5-3-10)15(17)18/h2-6,8H,7H2,1H3
InChIKeyBFLDOICPKSFEOE-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.98
Rot. Bonds4

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

2-(4-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone (PubChem CID 57381535) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-(4-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(4-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone
PubChem CID57381535
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name2-(4-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone
SMILESCc1cn(CC(=O)c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C12H11N3O3/c1-9-6-14(8-13-9)7-12(16)10-2-4-11(5-3-10)15(17)18/h2-6,8H,7H2,1H3
InChIKeyBFLDOICPKSFEOE-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
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-(1H-Imidazol-1-yl)phenyl)ethanone
CID 82316
(1-methyl-1H-imidazol-5-yl)(phenyl)methanone
CID 914663
CK 2289
CID 127769
4-(1H-imidazol-1-yl)benzaldehyde
CID 736530
(4-aminophenyl)(1-methyl-1H-imidazol-2-yl)methanone
CID 4961864
2-Imidazol-1-yl-1-(4-nitrophenyl)ethanone
CID 53600
(2-((1-isopropylpiperidin-4-yl)methoxy)-1-methyl-1H-imidazol-5-yl)(4-nitrophenyl)methanone
CID 10200160
N-(4-(2-(1H-Imidazol-1-yl)acetyl)phenyl)methanesulfonamide
CID 3059770
1-(4-Aminophenyl)-2-(1h-imidazol-1-yl)ethanone
CID 53602
4-(1H-imidazol-1-yl)benzamide
CID 2768493
2-{4-nitrophenyl}-1-(1-methyl-1H-imidazol-2-yl)ethanone
CID 845876
[5-Amino-3-(4-methylphenyl)imidazol-4-yl]-(3-nitrophenyl)methanone
CID 867649

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(4-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone (CID 57381535) is 2-(4-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(4-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(4-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone is Cc1cn(CC(=O)c2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of 2-(4-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone?
The InChIKey is BFLDOICPKSFEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-9-6-14(8-13-9)7-12(16)10-2-4-11(5-3-10)15(17)18/h2-6,8H,7H2,1H3.
What are the key properties of 2-(4-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone?
2-(4-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone has a molecular weight of 245.24 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylimidazol-1-yl)-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 57381535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).