1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol iodide

C13H13IN2O3 — CID 23723162

IUPAC1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol iodide
SMILESO=[N+]([O-])c1ccc(C(O)C[n+]2ccccc2)cc1.[I-]
InChIInChI=1S/C13H13N2O3.HI/c16-13(10-14-8-2-1-3-9-14)11-4-6-12(7-5-11)15(17)18;/h1-9,13,16H,10H2;1H/q+1;/p-1
InChIKeyRWPOHQZDDQMASA-UHFFFAOYSA-M
MW372.16 g/mol
LogP-1.38
Rot. Bonds4

About 1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol iodide

1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol iodide (PubChem CID 23723162) has the molecular formula C13H13IN2O3 and a molecular weight of 372.16 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol iodide.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol iodide
PubChem CID23723162
Molecular FormulaC13H13IN2O3
Molecular Weight372.16 g/mol
Exact Mass372.00
IUPAC Name1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol iodide
SMILESO=[N+]([O-])c1ccc(C(O)C[n+]2ccccc2)cc1.[I-]
InChIInChI=1S/C13H13N2O3.HI/c16-13(10-14-8-2-1-3-9-14)11-4-6-12(7-5-11)15(17)18;/h1-9,13,16H,10H2;1H/q+1;/p-1
InChIKeyRWPOHQZDDQMASA-UHFFFAOYSA-M
XLogP-1.38
TPSA67.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
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 1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol iodide?
The IUPAC name of 1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol iodide (CID 23723162) is 1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol iodide.
What is the SMILES notation for 1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol iodide?
The canonical SMILES for 1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol iodide is O=[N+]([O-])c1ccc(C(O)C[n+]2ccccc2)cc1.[I-].
What is the InChIKey of 1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol iodide?
The InChIKey is RWPOHQZDDQMASA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13N2O3.HI/c16-13(10-14-8-2-1-3-9-14)11-4-6-12(7-5-11)15(17)18;/h1-9,13,16H,10H2;1H/q+1;/p-1.
What are the key properties of 1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol iodide?
1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol iodide has a molecular weight of 372.16 g/mol, XLogP of -1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol iodide is sourced from PubChem (CID 23723162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).