2-bromo-6-[(E)-[6-chloro-2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]-4-nitrophenol

C18H10BrClN4O4 — CID 135580770

IUPAC2-bromo-6-[(E)-[6-chloro-2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2c(-c3ccco3)nc3ccc(Cl)cn23)c1
InChIInChI=1S/C18H10BrClN4O4/c19-13-7-12(24(26)27)6-10(17(13)25)8-21-18-16(14-2-1-5-28-14)22-15-4-3-11(20)9-23(15)18/h1-9,25H/b21-8+
InChIKeyYBZISVMIPOBJDK-ODCIPOBUSA-N
MW461.66 g/mol
LogP5.37
Rot. Bonds4

About 2-bromo-6-[(E)-[6-chloro-2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]-4-nitrophenol

2-bromo-6-[(E)-[6-chloro-2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]-4-nitrophenol (PubChem CID 135580770) has the molecular formula C18H10BrClN4O4 and a molecular weight of 461.66 g/mol. Its IUPAC name is 2-bromo-6-[(E)-[6-chloro-2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-bromo-6-[(E)-[6-chloro-2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]-4-nitrophenol
PubChem CID135580770
Molecular FormulaC18H10BrClN4O4
Molecular Weight461.66 g/mol
Exact Mass459.96
IUPAC Name2-bromo-6-[(E)-[6-chloro-2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2c(-c3ccco3)nc3ccc(Cl)cn23)c1
InChIInChI=1S/C18H10BrClN4O4/c19-13-7-12(24(26)27)6-10(17(13)25)8-21-18-16(14-2-1-5-28-14)22-15-4-3-11(20)9-23(15)18/h1-9,25H/b21-8+
InChIKeyYBZISVMIPOBJDK-ODCIPOBUSA-N
XLogP5.37
TPSA106.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.66
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(E)-[6-chloro-2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]-4-nitrophenol?
The IUPAC name of 2-bromo-6-[(E)-[6-chloro-2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]-4-nitrophenol (CID 135580770) is 2-bromo-6-[(E)-[6-chloro-2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-bromo-6-[(E)-[6-chloro-2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-bromo-6-[(E)-[6-chloro-2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]-4-nitrophenol is O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2c(-c3ccco3)nc3ccc(Cl)cn23)c1.
What is the InChIKey of 2-bromo-6-[(E)-[6-chloro-2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]-4-nitrophenol?
The InChIKey is YBZISVMIPOBJDK-ODCIPOBUSA-N. The full InChI is InChI=1S/C18H10BrClN4O4/c19-13-7-12(24(26)27)6-10(17(13)25)8-21-18-16(14-2-1-5-28-14)22-15-4-3-11(20)9-23(15)18/h1-9,25H/b21-8+.
What are the key properties of 2-bromo-6-[(E)-[6-chloro-2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]-4-nitrophenol?
2-bromo-6-[(E)-[6-chloro-2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]-4-nitrophenol has a molecular weight of 461.66 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(E)-[6-chloro-2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 135580770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).