1-ethyl-4-(4-nitrophenyl)pyridin-1-ium

C13H13N2O2+ — CID 142406755

IUPAC1-ethyl-4-(4-nitrophenyl)pyridin-1-ium
SMILESCC[n+]1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H13N2O2/c1-2-14-9-7-12(8-10-14)11-3-5-13(6-4-11)15(16)17/h3-10H,2H2,1H3/q+1
InChIKeyUQBGMNMBYOULQD-UHFFFAOYSA-N
MW229.26 g/mol
LogP2.57
Rot. Bonds3

About 1-ethyl-4-(4-nitrophenyl)pyridin-1-ium

1-ethyl-4-(4-nitrophenyl)pyridin-1-ium (PubChem CID 142406755) has the molecular formula C13H13N2O2+ and a molecular weight of 229.26 g/mol. Its IUPAC name is 1-ethyl-4-(4-nitrophenyl)pyridin-1-ium.

Molecular Properties

Compound Name1-ethyl-4-(4-nitrophenyl)pyridin-1-ium
PubChem CID142406755
Molecular FormulaC13H13N2O2+
Molecular Weight229.26 g/mol
Exact Mass229.10
IUPAC Name1-ethyl-4-(4-nitrophenyl)pyridin-1-ium
SMILESCC[n+]1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H13N2O2/c1-2-14-9-7-12(8-10-14)11-3-5-13(6-4-11)15(16)17/h3-10H,2H2,1H3/q+1
InChIKeyUQBGMNMBYOULQD-UHFFFAOYSA-N
XLogP2.57
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 52.57
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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Related Compounds

1-hydroxy-4-(4-nitrophenyl)pyridin-1-ium
CID 23422057
4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium
CID 8857638
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
N,N-diethyl-4-(4-nitrophenyl)aniline
CID 21449597
azane;1-ethyl-4-nitrobenzene
CID 19043225
ethanol;1-methyl-4-nitrobenzene
CID 91088173
5-(1-methylpyridin-1-ium-4-yl)-2-(4-nitrophenyl)pyrimidine
CID 22416333
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984
1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene
CID 164575801

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-nitrophenyl)pyridin-1-ium?
The IUPAC name of 1-ethyl-4-(4-nitrophenyl)pyridin-1-ium (CID 142406755) is 1-ethyl-4-(4-nitrophenyl)pyridin-1-ium.
What is the SMILES notation for 1-ethyl-4-(4-nitrophenyl)pyridin-1-ium?
The canonical SMILES for 1-ethyl-4-(4-nitrophenyl)pyridin-1-ium is CC[n+]1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-ethyl-4-(4-nitrophenyl)pyridin-1-ium?
The InChIKey is UQBGMNMBYOULQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N2O2/c1-2-14-9-7-12(8-10-14)11-3-5-13(6-4-11)15(16)17/h3-10H,2H2,1H3/q+1.
What are the key properties of 1-ethyl-4-(4-nitrophenyl)pyridin-1-ium?
1-ethyl-4-(4-nitrophenyl)pyridin-1-ium has a molecular weight of 229.26 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-nitrophenyl)pyridin-1-ium is sourced from PubChem (CID 142406755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).