3-(3-methoxy-4-nitrophenyl)-1-(2-methylpropyl)pyridin-1-ium iodide

C16H19IN2O3 — CID 66649726

IUPAC3-(3-methoxy-4-nitrophenyl)-1-(2-methylpropyl)pyridin-1-ium iodide
SMILESCOc1cc(-c2ccc[n+](CC(C)C)c2)ccc1[N+](=O)[O-].[I-]
InChIInChI=1S/C16H19N2O3.HI/c1-12(2)10-17-8-4-5-14(11-17)13-6-7-15(18(19)20)16(9-13)21-3;/h4-9,11-12H,10H2,1-3H3;1H/q+1;/p-1
InChIKeyQOAKIPPLTCIPDJ-UHFFFAOYSA-M
MW414.24 g/mol
LogP0.22
Rot. Bonds5

About 3-(3-methoxy-4-nitrophenyl)-1-(2-methylpropyl)pyridin-1-ium iodide

3-(3-methoxy-4-nitrophenyl)-1-(2-methylpropyl)pyridin-1-ium iodide (PubChem CID 66649726) has the molecular formula C16H19IN2O3 and a molecular weight of 414.24 g/mol. Its IUPAC name is 3-(3-methoxy-4-nitrophenyl)-1-(2-methylpropyl)pyridin-1-ium iodide.

Molecular Properties

Compound Name3-(3-methoxy-4-nitrophenyl)-1-(2-methylpropyl)pyridin-1-ium iodide
PubChem CID66649726
Molecular FormulaC16H19IN2O3
Molecular Weight414.24 g/mol
Exact Mass414.04
IUPAC Name3-(3-methoxy-4-nitrophenyl)-1-(2-methylpropyl)pyridin-1-ium iodide
SMILESCOc1cc(-c2ccc[n+](CC(C)C)c2)ccc1[N+](=O)[O-].[I-]
InChIInChI=1S/C16H19N2O3.HI/c1-12(2)10-17-8-4-5-14(11-17)13-6-7-15(18(19)20)16(9-13)21-3;/h4-9,11-12H,10H2,1-3H3;1H/q+1;/p-1
InChIKeyQOAKIPPLTCIPDJ-UHFFFAOYSA-M
XLogP0.22
TPSA56.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 3-(3-methoxy-4-nitrophenyl)-1-(2-methylpropyl)pyridin-1-ium iodide?
The IUPAC name of 3-(3-methoxy-4-nitrophenyl)-1-(2-methylpropyl)pyridin-1-ium iodide (CID 66649726) is 3-(3-methoxy-4-nitrophenyl)-1-(2-methylpropyl)pyridin-1-ium iodide.
What is the SMILES notation for 3-(3-methoxy-4-nitrophenyl)-1-(2-methylpropyl)pyridin-1-ium iodide?
The canonical SMILES for 3-(3-methoxy-4-nitrophenyl)-1-(2-methylpropyl)pyridin-1-ium iodide is COc1cc(-c2ccc[n+](CC(C)C)c2)ccc1[N+](=O)[O-].[I-].
What is the InChIKey of 3-(3-methoxy-4-nitrophenyl)-1-(2-methylpropyl)pyridin-1-ium iodide?
The InChIKey is QOAKIPPLTCIPDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19N2O3.HI/c1-12(2)10-17-8-4-5-14(11-17)13-6-7-15(18(19)20)16(9-13)21-3;/h4-9,11-12H,10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-(3-methoxy-4-nitrophenyl)-1-(2-methylpropyl)pyridin-1-ium iodide?
3-(3-methoxy-4-nitrophenyl)-1-(2-methylpropyl)pyridin-1-ium iodide has a molecular weight of 414.24 g/mol, XLogP of 0.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-nitrophenyl)-1-(2-methylpropyl)pyridin-1-ium iodide is sourced from PubChem (CID 66649726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).