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

C20H15N2O3+ — CID 118730708

IUPAC4-(1-benzofuran-2-yl)-1-[(2-nitrophenyl)methyl]pyridin-1-ium
SMILESO=[N+]([O-])c1ccccc1C[n+]1ccc(-c2cc3ccccc3o2)cc1
InChIInChI=1S/C20H15N2O3/c23-22(24)18-7-3-1-6-17(18)14-21-11-9-15(10-12-21)20-13-16-5-2-4-8-19(16)25-20/h1-13H,14H2/q+1
InChIKeyUTKUZBTZWUTFSL-UHFFFAOYSA-N
MW331.35 g/mol
LogP4.34
Rot. Bonds4

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

4-(1-benzofuran-2-yl)-1-[(2-nitrophenyl)methyl]pyridin-1-ium (PubChem CID 118730708) has the molecular formula C20H15N2O3+ and a molecular weight of 331.35 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-1-[(2-nitrophenyl)methyl]pyridin-1-ium.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-1-[(2-nitrophenyl)methyl]pyridin-1-ium
PubChem CID118730708
Molecular FormulaC20H15N2O3+
Molecular Weight331.35 g/mol
Exact Mass331.11
IUPAC Name4-(1-benzofuran-2-yl)-1-[(2-nitrophenyl)methyl]pyridin-1-ium
SMILESO=[N+]([O-])c1ccccc1C[n+]1ccc(-c2cc3ccccc3o2)cc1
InChIInChI=1S/C20H15N2O3/c23-22(24)18-7-3-1-6-17(18)14-21-11-9-15(10-12-21)20-13-16-5-2-4-8-19(16)25-20/h1-13H,14H2/q+1
InChIKeyUTKUZBTZWUTFSL-UHFFFAOYSA-N
XLogP4.34
TPSA60.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 54.34
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-[(2-nitrophenyl)methyl]pyridin-1-ium
CID 780786
2-(4-nitrophenyl)-1-benzofuran
CID 638459
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(2-nitrophenyl)acetamide
CID 41075665
(2Z)-2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid
CID 56689411
6-(1-benzofuran-2-yl)-N-methyl-5-nitropyridin-2-amine
CID 114734495
N-[1-(1-benzofuran-2-yl)ethyl]-3-nitropyridin-2-amine
CID 46827983
1-nitro-2-(2,2,2-tribromoethyl)benzene
CID 142647889
2-(2-nitrophenyl)-N-oxoacetamide
CID 174738474
2-(4-methoxyphenyl)-1-benzofuran
CID 10727834
2-[4-(1-benzofuran-2-yl)phenyl]ethanamine
CID 110282118
3-[2-(2-nitroanilino)acetyl]chromen-2-one
CID 4625823
(2-nitrophenyl)methanol
CID 11923

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-1-[(2-nitrophenyl)methyl]pyridin-1-ium?
The IUPAC name of 4-(1-benzofuran-2-yl)-1-[(2-nitrophenyl)methyl]pyridin-1-ium (CID 118730708) is 4-(1-benzofuran-2-yl)-1-[(2-nitrophenyl)methyl]pyridin-1-ium.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-1-[(2-nitrophenyl)methyl]pyridin-1-ium?
The canonical SMILES for 4-(1-benzofuran-2-yl)-1-[(2-nitrophenyl)methyl]pyridin-1-ium is O=[N+]([O-])c1ccccc1C[n+]1ccc(-c2cc3ccccc3o2)cc1.
What is the InChIKey of 4-(1-benzofuran-2-yl)-1-[(2-nitrophenyl)methyl]pyridin-1-ium?
The InChIKey is UTKUZBTZWUTFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N2O3/c23-22(24)18-7-3-1-6-17(18)14-21-11-9-15(10-12-21)20-13-16-5-2-4-8-19(16)25-20/h1-13H,14H2/q+1.
What are the key properties of 4-(1-benzofuran-2-yl)-1-[(2-nitrophenyl)methyl]pyridin-1-ium?
4-(1-benzofuran-2-yl)-1-[(2-nitrophenyl)methyl]pyridin-1-ium has a molecular weight of 331.35 g/mol, XLogP of 4.34, 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-[(2-nitrophenyl)methyl]pyridin-1-ium is sourced from PubChem (CID 118730708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).