1-(4-nitrophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethanone

C14H15N3O3 — CID 43797805

IUPAC1-(4-nitrophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethanone
SMILESCC(C)c1nccn1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O3/c1-10(2)14-15-7-8-16(14)9-13(18)11-3-5-12(6-4-11)17(19)20/h3-8,10H,9H2,1-2H3
InChIKeyBIIZXIOIODECLG-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.80
Rot. Bonds5

About 1-(4-nitrophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethanone

1-(4-nitrophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethanone (PubChem CID 43797805) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethanone
PubChem CID43797805
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name1-(4-nitrophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethanone
SMILESCC(C)c1nccn1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O3/c1-10(2)14-15-7-8-16(14)9-13(18)11-3-5-12(6-4-11)17(19)20/h3-8,10H,9H2,1-2H3
InChIKeyBIIZXIOIODECLG-UHFFFAOYSA-N
XLogP2.80
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.80
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
CK 2289
CID 127769
(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
(2-((1-isopropylpiperidin-4-yl)methoxy)-1-methyl-1H-imidazol-5-yl)(4-nitrophenyl)methanone
CID 10200160
CK 2130
CID 127770
N-(4-(2-(1H-Imidazol-1-yl)acetyl)phenyl)methanesulfonamide
CID 3059770
1-(4-Aminophenyl)-2-(1h-imidazol-1-yl)ethanone
CID 53602
2-{4-nitrophenyl}-1-(1-methyl-1H-imidazol-2-yl)ethanone
CID 845876
Ethanone, 1-(4-fluorophenyl)-2-(2-methyl-4-nitro-1H-imidazol-1-yl)-
CID 2809586
4-(4-Imidazol-1-ylbenzoyl)-5-methyl-1,3-dihydroimidazol-2-one
CID 367855

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethanone?
The IUPAC name of 1-(4-nitrophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethanone (CID 43797805) is 1-(4-nitrophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-nitrophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethanone?
The canonical SMILES for 1-(4-nitrophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethanone is CC(C)c1nccn1CC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethanone?
The InChIKey is BIIZXIOIODECLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-10(2)14-15-7-8-16(14)9-13(18)11-3-5-12(6-4-11)17(19)20/h3-8,10H,9H2,1-2H3.
What are the key properties of 1-(4-nitrophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethanone?
1-(4-nitrophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethanone has a molecular weight of 273.29 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-(2-propan-2-ylimidazol-1-yl)ethanone is sourced from PubChem (CID 43797805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).