2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone

C11H10N3O3+ — CID 3989850

IUPAC2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
SMILESO=C(C[N+]1=CC=NC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H10N3O3/c15-11(7-13-6-5-12-8-13)9-1-3-10(4-2-9)14(16)17/h1-6H,7-8H2/q+1
InChIKeyQOLZMJWINMJLOW-UHFFFAOYSA-N
MW232.22 g/mol
LogP0.90
Rot. Bonds4

About 2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone

2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone (PubChem CID 3989850) has the molecular formula C11H10N3O3+ and a molecular weight of 232.22 g/mol. Its IUPAC name is 2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
PubChem CID3989850
Molecular FormulaC11H10N3O3+
Molecular Weight232.22 g/mol
Exact Mass232.07
IUPAC Name2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
SMILESO=C(C[N+]1=CC=NC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H10N3O3/c15-11(7-13-6-5-12-8-13)9-1-3-10(4-2-9)14(16)17/h1-6H,7-8H2/q+1
InChIKeyQOLZMJWINMJLOW-UHFFFAOYSA-N
XLogP0.90
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride
CID 21235196
2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 54375316
4-nitrobenzoate;vanadium
CID 172712620
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide
CID 88819511
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3667986
1-(4-nitrophenyl)but-3-en-1-one
CID 11735654
[(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate
CID 98554477
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
1-(4-nitrophenyl)-2-pyridin-4-ylethanone
CID 14291559
potassium;hydride;4-nitrobenzenecarbothioic S-acid
CID 173400716
2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride
CID 88819602

Frequently Asked Questions

What is the IUPAC name of 2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone (CID 3989850) is 2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone is O=C(C[N+]1=CC=NC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone?
The InChIKey is QOLZMJWINMJLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N3O3/c15-11(7-13-6-5-12-8-13)9-1-3-10(4-2-9)14(16)17/h1-6H,7-8H2/q+1.
What are the key properties of 2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone?
2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone has a molecular weight of 232.22 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 3989850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).