(2-hydroxy-5-nitrophenyl)-trimethylazanium iodide

C9H13IN2O3 — CID 134879918

IUPAC(2-hydroxy-5-nitrophenyl)-trimethylazanium iodide
SMILESC[N+](C)(C)c1cc([N+](=O)[O-])ccc1O.[I-]
InChIInChI=1S/C9H12N2O3.HI/c1-11(2,3)8-6-7(10(13)14)4-5-9(8)12;/h4-6H,1-3H3;1H
InChIKeyHOLZFKRDBHFOQH-UHFFFAOYSA-N
MW324.12 g/mol
LogP-1.50
Rot. Bonds2

About (2-hydroxy-5-nitrophenyl)-trimethylazanium iodide

(2-hydroxy-5-nitrophenyl)-trimethylazanium iodide (PubChem CID 134879918) has the molecular formula C9H13IN2O3 and a molecular weight of 324.12 g/mol. Its IUPAC name is (2-hydroxy-5-nitrophenyl)-trimethylazanium iodide.

Molecular Properties

Compound Name(2-hydroxy-5-nitrophenyl)-trimethylazanium iodide
PubChem CID134879918
Molecular FormulaC9H13IN2O3
Molecular Weight324.12 g/mol
Exact Mass324.00
IUPAC Name(2-hydroxy-5-nitrophenyl)-trimethylazanium iodide
SMILESC[N+](C)(C)c1cc([N+](=O)[O-])ccc1O.[I-]
InChIInChI=1S/C9H12N2O3.HI/c1-11(2,3)8-6-7(10(13)14)4-5-9(8)12;/h4-6H,1-3H3;1H
InChIKeyHOLZFKRDBHFOQH-UHFFFAOYSA-N
XLogP-1.50
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.12
LogP ≤ 5-1.50
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-nitrophenyl)-trimethylazanium iodide?
The IUPAC name of (2-hydroxy-5-nitrophenyl)-trimethylazanium iodide (CID 134879918) is (2-hydroxy-5-nitrophenyl)-trimethylazanium iodide.
What is the SMILES notation for (2-hydroxy-5-nitrophenyl)-trimethylazanium iodide?
The canonical SMILES for (2-hydroxy-5-nitrophenyl)-trimethylazanium iodide is C[N+](C)(C)c1cc([N+](=O)[O-])ccc1O.[I-].
What is the InChIKey of (2-hydroxy-5-nitrophenyl)-trimethylazanium iodide?
The InChIKey is HOLZFKRDBHFOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3.HI/c1-11(2,3)8-6-7(10(13)14)4-5-9(8)12;/h4-6H,1-3H3;1H.
What are the key properties of (2-hydroxy-5-nitrophenyl)-trimethylazanium iodide?
(2-hydroxy-5-nitrophenyl)-trimethylazanium iodide has a molecular weight of 324.12 g/mol, XLogP of -1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-nitrophenyl)-trimethylazanium iodide is sourced from PubChem (CID 134879918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).