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'}

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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
3-[2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]acetyl]-8-methoxychromen-2-one
CID 21205479
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
CID 23932157
[2-(4-bromophenyl)-4-nitrophenyl]-phenylmethanone
CID 174903264
2-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-methyl-3-nitrophenyl)ethanone
CID 4046328
2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-nitrophenyl)ethanone
CID 9421917
2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058
1-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium
CID 820943
CID 139732822
CID 139732822
2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile
CID 122216430
N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 12584423
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3667986

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).