2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-chlorophenyl)ethanone

C21H14BrClN3O3+ — CID 21205476

IUPAC2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-chlorophenyl)ethanone
SMILESO=C(Cn1c(-c2ccc([N+](=O)[O-])cc2)c[n+]2cc(Br)ccc12)c1ccc(Cl)cc1
InChIInChI=1S/C21H14BrClN3O3/c22-16-5-10-21-24(11-16)12-19(14-3-8-18(9-4-14)26(28)29)25(21)13-20(27)15-1-6-17(23)7-2-15/h1-12H,13H2/q+1
InChIKeyHSNLOIZIPFNTRV-UHFFFAOYSA-N
MW471.72 g/mol
LogP5.10
Rot. Bonds5

About 2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-chlorophenyl)ethanone

2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-chlorophenyl)ethanone (PubChem CID 21205476) has the molecular formula C21H14BrClN3O3+ and a molecular weight of 471.72 g/mol. Its IUPAC name is 2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-chlorophenyl)ethanone
PubChem CID21205476
Molecular FormulaC21H14BrClN3O3+
Molecular Weight471.72 g/mol
Exact Mass469.99
IUPAC Name2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-chlorophenyl)ethanone
SMILESO=C(Cn1c(-c2ccc([N+](=O)[O-])cc2)c[n+]2cc(Br)ccc12)c1ccc(Cl)cc1
InChIInChI=1S/C21H14BrClN3O3/c22-16-5-10-21-24(11-16)12-19(14-3-8-18(9-4-14)26(28)29)25(21)13-20(27)15-1-6-17(23)7-2-15/h1-12H,13H2/q+1
InChIKeyHSNLOIZIPFNTRV-UHFFFAOYSA-N
XLogP5.10
TPSA69.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.72
LogP ≤ 55.10
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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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-chlorophenyl)ethanone (CID 21205476) is 2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-chlorophenyl)ethanone is O=C(Cn1c(-c2ccc([N+](=O)[O-])cc2)c[n+]2cc(Br)ccc12)c1ccc(Cl)cc1.
What is the InChIKey of 2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-chlorophenyl)ethanone?
The InChIKey is HSNLOIZIPFNTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrClN3O3/c22-16-5-10-21-24(11-16)12-19(14-3-8-18(9-4-14)26(28)29)25(21)13-20(27)15-1-6-17(23)7-2-15/h1-12H,13H2/q+1.
What are the key properties of 2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-chlorophenyl)ethanone?
2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-chlorophenyl)ethanone has a molecular weight of 471.72 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 21205476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).