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

C21H15BrN3O3+ — CID 21205475

IUPAC2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-phenylethanone
SMILESO=C(Cn1c(-c2ccc([N+](=O)[O-])cc2)c[n+]2cc(Br)ccc12)c1ccccc1
InChIInChI=1S/C21H15BrN3O3/c22-17-8-11-21-23(12-17)13-19(15-6-9-18(10-7-15)25(27)28)24(21)14-20(26)16-4-2-1-3-5-16/h1-13H,14H2/q+1
InChIKeyYEBUTGYUWICYQH-UHFFFAOYSA-N
MW437.27 g/mol
LogP4.45
Rot. Bonds5

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

2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-phenylethanone (PubChem CID 21205475) has the molecular formula C21H15BrN3O3+ and a molecular weight of 437.27 g/mol. Its IUPAC name is 2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-phenylethanone
PubChem CID21205475
Molecular FormulaC21H15BrN3O3+
Molecular Weight437.27 g/mol
Exact Mass436.03
IUPAC Name2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-phenylethanone
SMILESO=C(Cn1c(-c2ccc([N+](=O)[O-])cc2)c[n+]2cc(Br)ccc12)c1ccccc1
InChIInChI=1S/C21H15BrN3O3/c22-17-8-11-21-23(12-17)13-19(15-6-9-18(10-7-15)25(27)28)24(21)14-20(26)16-4-2-1-3-5-16/h1-13H,14H2/q+1
InChIKeyYEBUTGYUWICYQH-UHFFFAOYSA-N
XLogP4.45
TPSA69.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.27
LogP ≤ 54.45
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'}

Analyze 2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-phenylethanone?
The IUPAC name of 2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-phenylethanone (CID 21205475) is 2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-phenylethanone is O=C(Cn1c(-c2ccc([N+](=O)[O-])cc2)c[n+]2cc(Br)ccc12)c1ccccc1.
What is the InChIKey of 2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-phenylethanone?
The InChIKey is YEBUTGYUWICYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN3O3/c22-17-8-11-21-23(12-17)13-19(15-6-9-18(10-7-15)25(27)28)24(21)14-20(26)16-4-2-1-3-5-16/h1-13H,14H2/q+1.
What are the key properties of 2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-phenylethanone?
2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-phenylethanone has a molecular weight of 437.27 g/mol, XLogP of 4.45, 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-phenylethanone is sourced from PubChem (CID 21205475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).