4-(5-bromo-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide

C20H14Br2N2O3 — CID 118730827

IUPAC4-(5-bromo-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide
SMILESO=[N+]([O-])c1ccc(C[n+]2ccc(-c3cc4cc(Br)ccc4o3)cc2)cc1.[Br-]
InChIInChI=1S/C20H14BrN2O3.BrH/c21-17-3-6-19-16(11-17)12-20(26-19)15-7-9-22(10-8-15)13-14-1-4-18(5-2-14)23(24)25;/h1-12H,13H2;1H/q+1;/p-1
InChIKeyROIAYHIURYUBQM-UHFFFAOYSA-M
MW490.15 g/mol
LogP2.11
Rot. Bonds4

About 4-(5-bromo-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide

4-(5-bromo-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide (PubChem CID 118730827) has the molecular formula C20H14Br2N2O3 and a molecular weight of 490.15 g/mol. Its IUPAC name is 4-(5-bromo-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide.

Molecular Properties

Compound Name4-(5-bromo-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide
PubChem CID118730827
Molecular FormulaC20H14Br2N2O3
Molecular Weight490.15 g/mol
Exact Mass487.94
IUPAC Name4-(5-bromo-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide
SMILESO=[N+]([O-])c1ccc(C[n+]2ccc(-c3cc4cc(Br)ccc4o3)cc2)cc1.[Br-]
InChIInChI=1S/C20H14BrN2O3.BrH/c21-17-3-6-19-16(11-17)12-20(26-19)15-7-9-22(10-8-15)13-14-1-4-18(5-2-14)23(24)25;/h1-12H,13H2;1H/q+1;/p-1
InChIKeyROIAYHIURYUBQM-UHFFFAOYSA-M
XLogP2.11
TPSA60.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.15
LogP ≤ 52.11
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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Related Compounds

1-Benzyl-4-(5-bromo-1-benzofuran-2-yl)pyridin-1-ium bromide
CID 118730819
4-(1-Benzofuran-2-yl)-1-[(2-nitrophenyl)methyl]pyridin-1-ium bromide
CID 118730707
4-(1-Benzofuran-2-yl)-1-[(4-bromophenyl)methyl]pyridin-1-ium bromide
CID 118730709
4-(1-Benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide
CID 118730815
4-(5-Bromo-1-benzofuran-2-yl)-1-[(3-fluorophenyl)methyl]pyridin-1-ium bromide
CID 118730821
4-(5-Bromo-1-benzofuran-2-yl)-1-[(4-fluorophenyl)methyl]pyridin-1-ium bromide
CID 118730823
4-(5-Bromo-1-benzofuran-2-yl)-1-[(4-bromophenyl)methyl]pyridin-1-ium bromide
CID 118730825
4-(7-Methoxy-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide
CID 118730837
(E)-3-(1-benzylpyridin-1-ium-3-yl)-1-(5-bromo-1-benzofuran-2-yl)prop-2-en-1-one bromide
CID 122195607
(E)-1-(5-bromo-1-benzofuran-2-yl)-3-[1-[(2-bromophenyl)methyl]pyridin-1-ium-3-yl]prop-2-en-1-one bromide
CID 122195609
(E)-3-(1-benzylpyridin-1-ium-4-yl)-1-(5-bromo-1-benzofuran-2-yl)prop-2-en-1-one bromide
CID 122195633
Isonicotinic acid, (5-bromo-3-phenyl-2-benzofuranylmethylene)hydrazide
CID 9570790

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide?
The IUPAC name of 4-(5-bromo-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide (CID 118730827) is 4-(5-bromo-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide.
What is the SMILES notation for 4-(5-bromo-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide?
The canonical SMILES for 4-(5-bromo-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide is O=[N+]([O-])c1ccc(C[n+]2ccc(-c3cc4cc(Br)ccc4o3)cc2)cc1.[Br-].
What is the InChIKey of 4-(5-bromo-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide?
The InChIKey is ROIAYHIURYUBQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14BrN2O3.BrH/c21-17-3-6-19-16(11-17)12-20(26-19)15-7-9-22(10-8-15)13-14-1-4-18(5-2-14)23(24)25;/h1-12H,13H2;1H/q+1;/p-1.
What are the key properties of 4-(5-bromo-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide?
4-(5-bromo-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide has a molecular weight of 490.15 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1-benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide is sourced from PubChem (CID 118730827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).