2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-methyl-3-nitrophenyl)ethanone

C22H17ClN3O3+ — CID 4046328

IUPAC2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)Cn2c(-c3ccc(Cl)cc3)c[n+]3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17ClN3O3/c1-15-5-6-17(12-19(15)26(28)29)21(27)14-25-20(16-7-9-18(23)10-8-16)13-24-11-3-2-4-22(24)25/h2-13H,14H2,1H3/q+1
InChIKeyQDXXJPDYDXVTEB-UHFFFAOYSA-N
MW406.85 g/mol
LogP4.65
Rot. Bonds5

About 2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-methyl-3-nitrophenyl)ethanone

2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-methyl-3-nitrophenyl)ethanone (PubChem CID 4046328) has the molecular formula C22H17ClN3O3+ and a molecular weight of 406.85 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-methyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-methyl-3-nitrophenyl)ethanone
PubChem CID4046328
Molecular FormulaC22H17ClN3O3+
Molecular Weight406.85 g/mol
Exact Mass406.10
IUPAC Name2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)Cn2c(-c3ccc(Cl)cc3)c[n+]3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17ClN3O3/c1-15-5-6-17(12-19(15)26(28)29)21(27)14-25-20(16-7-9-18(23)10-8-16)13-24-11-3-2-4-22(24)25/h2-13H,14H2,1H3/q+1
InChIKeyQDXXJPDYDXVTEB-UHFFFAOYSA-N
XLogP4.65
TPSA69.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 54.65
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-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-chlorophenyl)ethanone
CID 21205476
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
2-[5-(3-chlorophenyl)tetrazol-2-yl]-1-(4-methyl-3-nitrophenyl)ethanone
CID 7490603
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-phenylethanone
CID 21205475
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
1-(4-methyl-3-nitrophenyl)butane-1,3-dione
CID 43114764
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703831
2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 3110598
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
1-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium
CID 820943

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-methyl-3-nitrophenyl)ethanone?
The IUPAC name of 2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-methyl-3-nitrophenyl)ethanone (CID 4046328) is 2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-methyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-methyl-3-nitrophenyl)ethanone?
The canonical SMILES for 2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-methyl-3-nitrophenyl)ethanone is Cc1ccc(C(=O)Cn2c(-c3ccc(Cl)cc3)c[n+]3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-methyl-3-nitrophenyl)ethanone?
The InChIKey is QDXXJPDYDXVTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN3O3/c1-15-5-6-17(12-19(15)26(28)29)21(27)14-25-20(16-7-9-18(23)10-8-16)13-24-11-3-2-4-22(24)25/h2-13H,14H2,1H3/q+1.
What are the key properties of 2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-methyl-3-nitrophenyl)ethanone?
2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-methyl-3-nitrophenyl)ethanone has a molecular weight of 406.85 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-methyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 4046328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).