3-[2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]acetyl]-8-methoxychromen-2-one

C25H17BrN3O6+ — CID 21205479

IUPAC3-[2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]acetyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)Cn3c(-c4ccc([N+](=O)[O-])cc4)c[n+]4cc(Br)ccc34)c(=O)oc12
InChIInChI=1S/C25H17BrN3O6/c1-34-22-4-2-3-16-11-19(25(31)35-24(16)22)21(30)14-28-20(13-27-12-17(26)7-10-23(27)28)15-5-8-18(9-6-15)29(32)33/h2-13H,14H2,1H3/q+1
InChIKeyPIZQCTWUFXEFOU-UHFFFAOYSA-N
MW535.33 g/mol
LogP4.56
Rot. Bonds6

About 3-[2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]acetyl]-8-methoxychromen-2-one

3-[2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]acetyl]-8-methoxychromen-2-one (PubChem CID 21205479) has the molecular formula C25H17BrN3O6+ and a molecular weight of 535.33 g/mol. Its IUPAC name is 3-[2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]acetyl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]acetyl]-8-methoxychromen-2-one
PubChem CID21205479
Molecular FormulaC25H17BrN3O6+
Molecular Weight535.33 g/mol
Exact Mass534.03
IUPAC Name3-[2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]acetyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)Cn3c(-c4ccc([N+](=O)[O-])cc4)c[n+]4cc(Br)ccc34)c(=O)oc12
InChIInChI=1S/C25H17BrN3O6/c1-34-22-4-2-3-16-11-19(25(31)35-24(16)22)21(30)14-28-20(13-27-12-17(26)7-10-23(27)28)15-5-8-18(9-6-15)29(32)33/h2-13H,14H2,1H3/q+1
InChIKeyPIZQCTWUFXEFOU-UHFFFAOYSA-N
XLogP4.56
TPSA108.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.33
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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 3-[2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]acetyl]-8-methoxychromen-2-one?
The IUPAC name of 3-[2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]acetyl]-8-methoxychromen-2-one (CID 21205479) is 3-[2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]acetyl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]acetyl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]acetyl]-8-methoxychromen-2-one is COc1cccc2cc(C(=O)Cn3c(-c4ccc([N+](=O)[O-])cc4)c[n+]4cc(Br)ccc34)c(=O)oc12.
What is the InChIKey of 3-[2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]acetyl]-8-methoxychromen-2-one?
The InChIKey is PIZQCTWUFXEFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrN3O6/c1-34-22-4-2-3-16-11-19(25(31)35-24(16)22)21(30)14-28-20(13-27-12-17(26)7-10-23(27)28)15-5-8-18(9-6-15)29(32)33/h2-13H,14H2,1H3/q+1.
What are the key properties of 3-[2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]acetyl]-8-methoxychromen-2-one?
3-[2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]acetyl]-8-methoxychromen-2-one has a molecular weight of 535.33 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]acetyl]-8-methoxychromen-2-one is sourced from PubChem (CID 21205479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).