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

C11H10ClN3O3 — CID 21235196

IUPAC2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride
SMILESO=C(C[N+]1=CC=NC1)c1ccc([N+](=O)[O-])cc1.[Cl-]
InChIInChI=1S/C11H10N3O3.ClH/c15-11(7-13-6-5-12-8-13)9-1-3-10(4-2-9)14(16)17;/h1-6H,7-8H2;1H/q+1;/p-1
InChIKeyZBDMAIFNRJLHBU-UHFFFAOYSA-M
MW267.67 g/mol
LogP-2.09
Rot. Bonds4

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

2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride (PubChem CID 21235196) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is 2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride.

Molecular Properties

Compound Name2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride
PubChem CID21235196
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Name2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride
SMILESO=C(C[N+]1=CC=NC1)c1ccc([N+](=O)[O-])cc1.[Cl-]
InChIInChI=1S/C11H10N3O3.ClH/c15-11(7-13-6-5-12-8-13)9-1-3-10(4-2-9)14(16)17;/h1-6H,7-8H2;1H/q+1;/p-1
InChIKeyZBDMAIFNRJLHBU-UHFFFAOYSA-M
XLogP-2.09
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 5-2.09
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
CID 3989850
2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 54375316
1-(4-nitrophenyl)-2-pyridin-4-ylethanone
CID 14291559
2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride
CID 88819602
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
1,5-bis(4-nitrophenyl)-3-pyridin-4-ylpentane-1,5-dione
CID 155801921
[(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

Frequently Asked Questions

What is the IUPAC name of 2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride?
The IUPAC name of 2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride (CID 21235196) is 2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride.
What is the SMILES notation for 2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride?
The canonical SMILES for 2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride is O=C(C[N+]1=CC=NC1)c1ccc([N+](=O)[O-])cc1.[Cl-].
What is the InChIKey of 2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride?
The InChIKey is ZBDMAIFNRJLHBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10N3O3.ClH/c15-11(7-13-6-5-12-8-13)9-1-3-10(4-2-9)14(16)17;/h1-6H,7-8H2;1H/q+1;/p-1.
What are the key properties of 2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride?
2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride has a molecular weight of 267.67 g/mol, XLogP of -2.09, 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 chloride is sourced from PubChem (CID 21235196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).