1-methyl-4-(4-nitro-3-propoxyphenyl)pyridin-1-ium

C15H17N2O3+ — CID 138620313

IUPAC1-methyl-4-(4-nitro-3-propoxyphenyl)pyridin-1-ium
SMILESCCCOc1cc(-c2cc[n+](C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N2O3/c1-3-10-20-15-11-13(4-5-14(15)17(18)19)12-6-8-16(2)9-7-12/h4-9,11H,3,10H2,1-2H3/q+1
InChIKeyJYYNYBGALCLWPL-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.88
Rot. Bonds5

About 1-methyl-4-(4-nitro-3-propoxyphenyl)pyridin-1-ium

1-methyl-4-(4-nitro-3-propoxyphenyl)pyridin-1-ium (PubChem CID 138620313) has the molecular formula C15H17N2O3+ and a molecular weight of 273.31 g/mol. Its IUPAC name is 1-methyl-4-(4-nitro-3-propoxyphenyl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-4-(4-nitro-3-propoxyphenyl)pyridin-1-ium
PubChem CID138620313
Molecular FormulaC15H17N2O3+
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name1-methyl-4-(4-nitro-3-propoxyphenyl)pyridin-1-ium
SMILESCCCOc1cc(-c2cc[n+](C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N2O3/c1-3-10-20-15-11-13(4-5-14(15)17(18)19)12-6-8-16(2)9-7-12/h4-9,11H,3,10H2,1-2H3/q+1
InChIKeyJYYNYBGALCLWPL-UHFFFAOYSA-N
XLogP2.88
TPSA56.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.88
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'}

Analyze 1-methyl-4-(4-nitro-3-propoxyphenyl)pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
4-azido-1-nitro-2-propoxybenzene
CID 80583524
4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
2-(4-nitro-3-propoxyphenyl)pentan-3-ol
CID 55233757
N-[2-(4-nitro-3-propoxyphenoxy)ethyl]propan-1-amine
CID 63677945
methyl 4-nitro-3-octoxybenzoate
CID 18462171
N-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine
CID 63676494
N-ethyl-5-nitro-2,4-dipropoxyaniline
CID 96710244
N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline
CID 113485591
4-nitro-3-propoxy-N-(2,2,3,3-tetramethylcyclopropyl)aniline
CID 79360119
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
N-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline
CID 63670774

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-nitro-3-propoxyphenyl)pyridin-1-ium?
The IUPAC name of 1-methyl-4-(4-nitro-3-propoxyphenyl)pyridin-1-ium (CID 138620313) is 1-methyl-4-(4-nitro-3-propoxyphenyl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-4-(4-nitro-3-propoxyphenyl)pyridin-1-ium?
The canonical SMILES for 1-methyl-4-(4-nitro-3-propoxyphenyl)pyridin-1-ium is CCCOc1cc(-c2cc[n+](C)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-(4-nitro-3-propoxyphenyl)pyridin-1-ium?
The InChIKey is JYYNYBGALCLWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N2O3/c1-3-10-20-15-11-13(4-5-14(15)17(18)19)12-6-8-16(2)9-7-12/h4-9,11H,3,10H2,1-2H3/q+1.
What are the key properties of 1-methyl-4-(4-nitro-3-propoxyphenyl)pyridin-1-ium?
1-methyl-4-(4-nitro-3-propoxyphenyl)pyridin-1-ium has a molecular weight of 273.31 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-nitro-3-propoxyphenyl)pyridin-1-ium is sourced from PubChem (CID 138620313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).