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

C11H10ClN2O+ — CID 4666657

IUPAC1-(4-chlorophenyl)-2-(2H-imidazol-1-ium-1-yl)ethanone
SMILESO=C(C[N+]1=CC=NC1)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN2O/c12-10-3-1-9(2-4-10)11(15)7-14-6-5-13-8-14/h1-6H,7-8H2/q+1
InChIKeyNNYULSGIRDFLDK-UHFFFAOYSA-N
MW221.67 g/mol
LogP1.65
Rot. Bonds3

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

1-(4-chlorophenyl)-2-(2H-imidazol-1-ium-1-yl)ethanone (PubChem CID 4666657) has the molecular formula C11H10ClN2O+ and a molecular weight of 221.67 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(2H-imidazol-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(2H-imidazol-1-ium-1-yl)ethanone
PubChem CID4666657
Molecular FormulaC11H10ClN2O+
Molecular Weight221.67 g/mol
Exact Mass221.05
IUPAC Name1-(4-chlorophenyl)-2-(2H-imidazol-1-ium-1-yl)ethanone
SMILESO=C(C[N+]1=CC=NC1)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN2O/c12-10-3-1-9(2-4-10)11(15)7-14-6-5-13-8-14/h1-6H,7-8H2/q+1
InChIKeyNNYULSGIRDFLDK-UHFFFAOYSA-N
XLogP1.65
TPSA32.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.67
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide
CID 88819755
1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone chloride
CID 86734540
1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857646
2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide
CID 44789320
1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide
CID 44788768
2-amino-1-(4-chlorophenyl)ethanone;hydrochloride
CID 2798211
1-(4-chlorophenyl)-2-methylsulfonylethanone
CID 2735795
1-(4-chlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone
CID 8877072
1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 3128667
3-(4-chlorophenyl)-3-oxopropanal
CID 10442356
1-(4-chlorophenyl)-4,4-difluorobutane-1,3-dione
CID 15338013

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(2H-imidazol-1-ium-1-yl)ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(2H-imidazol-1-ium-1-yl)ethanone (CID 4666657) is 1-(4-chlorophenyl)-2-(2H-imidazol-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(2H-imidazol-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(2H-imidazol-1-ium-1-yl)ethanone is O=C(C[N+]1=CC=NC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(2H-imidazol-1-ium-1-yl)ethanone?
The InChIKey is NNYULSGIRDFLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN2O/c12-10-3-1-9(2-4-10)11(15)7-14-6-5-13-8-14/h1-6H,7-8H2/q+1.
What are the key properties of 1-(4-chlorophenyl)-2-(2H-imidazol-1-ium-1-yl)ethanone?
1-(4-chlorophenyl)-2-(2H-imidazol-1-ium-1-yl)ethanone has a molecular weight of 221.67 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(2H-imidazol-1-ium-1-yl)ethanone is sourced from PubChem (CID 4666657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).