4-(1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide

C20H15BrN2O3 — CID 118730815

IUPAC4-(1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide
SMILESO=[N+]([O-])c1ccc(C[n+]2ccc(-c3cc4ccccc4o3)cc2)cc1.[Br-]
InChIInChI=1S/C20H15N2O3.BrH/c23-22(24)18-7-5-15(6-8-18)14-21-11-9-16(10-12-21)20-13-17-3-1-2-4-19(17)25-20;/h1-13H,14H2;1H/q+1;/p-1
InChIKeyFEQLEGPLNFPYGE-UHFFFAOYSA-M
MW411.26 g/mol
LogP1.35
Rot. Bonds4

About 4-(1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide

4-(1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide (PubChem CID 118730815) has the molecular formula C20H15BrN2O3 and a molecular weight of 411.26 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide
PubChem CID118730815
Molecular FormulaC20H15BrN2O3
Molecular Weight411.26 g/mol
Exact Mass410.03
IUPAC Name4-(1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide
SMILESO=[N+]([O-])c1ccc(C[n+]2ccc(-c3cc4ccccc4o3)cc2)cc1.[Br-]
InChIInChI=1S/C20H15N2O3.BrH/c23-22(24)18-7-5-15(6-8-18)14-21-11-9-16(10-12-21)20-13-17-3-1-2-4-19(17)25-20;/h1-13H,14H2;1H/q+1;/p-1
InChIKeyFEQLEGPLNFPYGE-UHFFFAOYSA-M
XLogP1.35
TPSA60.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide?
The IUPAC name of 4-(1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide (CID 118730815) is 4-(1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide?
The canonical SMILES for 4-(1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide is O=[N+]([O-])c1ccc(C[n+]2ccc(-c3cc4ccccc4o3)cc2)cc1.[Br-].
What is the InChIKey of 4-(1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide?
The InChIKey is FEQLEGPLNFPYGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15N2O3.BrH/c23-22(24)18-7-5-15(6-8-18)14-21-11-9-16(10-12-21)20-13-17-3-1-2-4-19(17)25-20;/h1-13H,14H2;1H/q+1;/p-1.
What are the key properties of 4-(1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide?
4-(1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide has a molecular weight of 411.26 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide is sourced from PubChem (CID 118730815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).