1-[2-(2-nitrophenyl)ethenyl]pyridin-1-ium

C13H11N2O2+ — CID 4166623

IUPAC1-[2-(2-nitrophenyl)ethenyl]pyridin-1-ium
SMILESO=[N+]([O-])c1ccccc1C=C[n+]1ccccc1
InChIInChI=1S/C13H11N2O2/c16-15(17)13-7-3-2-6-12(13)8-11-14-9-4-1-5-10-14/h1-11H/q+1
InChIKeyHBOUXHZURMADTR-UHFFFAOYSA-N
MW227.24 g/mol
LogP2.51
Rot. Bonds3

About 1-[2-(2-nitrophenyl)ethenyl]pyridin-1-ium

1-[2-(2-nitrophenyl)ethenyl]pyridin-1-ium (PubChem CID 4166623) has the molecular formula C13H11N2O2+ and a molecular weight of 227.24 g/mol. Its IUPAC name is 1-[2-(2-nitrophenyl)ethenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[2-(2-nitrophenyl)ethenyl]pyridin-1-ium
PubChem CID4166623
Molecular FormulaC13H11N2O2+
Molecular Weight227.24 g/mol
Exact Mass227.08
IUPAC Name1-[2-(2-nitrophenyl)ethenyl]pyridin-1-ium
SMILESO=[N+]([O-])c1ccccc1C=C[n+]1ccccc1
InChIInChI=1S/C13H11N2O2/c16-15(17)13-7-3-2-6-12(13)8-11-14-9-4-1-5-10-14/h1-11H/q+1
InChIKeyHBOUXHZURMADTR-UHFFFAOYSA-N
XLogP2.51
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[2-(2-nitrophenyl)ethenyl]pyridin-1-ium?
The IUPAC name of 1-[2-(2-nitrophenyl)ethenyl]pyridin-1-ium (CID 4166623) is 1-[2-(2-nitrophenyl)ethenyl]pyridin-1-ium.
What is the SMILES notation for 1-[2-(2-nitrophenyl)ethenyl]pyridin-1-ium?
The canonical SMILES for 1-[2-(2-nitrophenyl)ethenyl]pyridin-1-ium is O=[N+]([O-])c1ccccc1C=C[n+]1ccccc1.
What is the InChIKey of 1-[2-(2-nitrophenyl)ethenyl]pyridin-1-ium?
The InChIKey is HBOUXHZURMADTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N2O2/c16-15(17)13-7-3-2-6-12(13)8-11-14-9-4-1-5-10-14/h1-11H/q+1.
What are the key properties of 1-[2-(2-nitrophenyl)ethenyl]pyridin-1-ium?
1-[2-(2-nitrophenyl)ethenyl]pyridin-1-ium has a molecular weight of 227.24 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-nitrophenyl)ethenyl]pyridin-1-ium is sourced from PubChem (CID 4166623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).