4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium

C14H15N2O2+ — CID 8857638

IUPAC4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium
SMILESCCc1cc[n+](Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H15N2O2/c1-2-12-7-9-15(10-8-12)11-13-3-5-14(6-4-13)16(17)18/h3-10H,2,11H2,1H3/q+1
InChIKeyVHAIIHAAWPMDNH-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.49
Rot. Bonds4

About 4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium

4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium (PubChem CID 8857638) has the molecular formula C14H15N2O2+ and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium.

Molecular Properties

Compound Name4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium
PubChem CID8857638
Molecular FormulaC14H15N2O2+
Molecular Weight243.29 g/mol
Exact Mass243.11
IUPAC Name4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium
SMILESCCc1cc[n+](Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H15N2O2/c1-2-12-7-9-15(10-8-12)11-13-3-5-14(6-4-13)16(17)18/h3-10H,2,11H2,1H3/q+1
InChIKeyVHAIIHAAWPMDNH-UHFFFAOYSA-N
XLogP2.49
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.49
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

1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium
CID 4610547
1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium
CID 23338495
azane;1-ethyl-4-nitrobenzene
CID 19043225
N,N-dimethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-amine
CID 8865322
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394
1-[(3,4-dichlorophenyl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium
CID 78788376
1-ethyl-4-(4-nitrophenyl)pyridin-1-ium
CID 142406755
2-methoxy-4-[(E)-2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide
CID 10503390
N-[(4-ethylphenyl)methyl]-4-nitrobenzamide
CID 71822483
1-[diazo-(4-nitrophenyl)methyl]-4-ethylbenzene
CID 58059715
1-benzyl-4-methyl-3-(4-nitrophenyl)pyridin-1-ium
CID 59785747
ethane;1-nitro-4-propylbenzene
CID 123575523

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium?
The IUPAC name of 4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium (CID 8857638) is 4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium.
What is the SMILES notation for 4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium?
The canonical SMILES for 4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium is CCc1cc[n+](Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium?
The InChIKey is VHAIIHAAWPMDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N2O2/c1-2-12-7-9-15(10-8-12)11-13-3-5-14(6-4-13)16(17)18/h3-10H,2,11H2,1H3/q+1.
What are the key properties of 4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium?
4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium has a molecular weight of 243.29 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium is sourced from PubChem (CID 8857638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).