diethyl-(2-hydroxyimino-3-oxobutyl)-methylazanium iodide

C9H19IN2O2 — CID 57353275

IUPACdiethyl-(2-hydroxyimino-3-oxobutyl)-methylazanium iodide
SMILESCC[N+](C)(CC)CC(=NO)C(C)=O.[I-]
InChIInChI=1S/C9H18N2O2.HI/c1-5-11(4,6-2)7-9(10-13)8(3)12;/h5-7H2,1-4H3;1H
InChIKeyTUCIVVIWFVDCAX-UHFFFAOYSA-N
MW314.17 g/mol
LogP-2.10
Rot. Bonds5

About diethyl-(2-hydroxyimino-3-oxobutyl)-methylazanium iodide

diethyl-(2-hydroxyimino-3-oxobutyl)-methylazanium iodide (PubChem CID 57353275) has the molecular formula C9H19IN2O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is diethyl-(2-hydroxyimino-3-oxobutyl)-methylazanium iodide.

Molecular Properties

Compound Namediethyl-(2-hydroxyimino-3-oxobutyl)-methylazanium iodide
PubChem CID57353275
Molecular FormulaC9H19IN2O2
Molecular Weight314.17 g/mol
Exact Mass314.05
IUPAC Namediethyl-(2-hydroxyimino-3-oxobutyl)-methylazanium iodide
SMILESCC[N+](C)(CC)CC(=NO)C(C)=O.[I-]
InChIInChI=1S/C9H18N2O2.HI/c1-5-11(4,6-2)7-9(10-13)8(3)12;/h5-7H2,1-4H3;1H
InChIKeyTUCIVVIWFVDCAX-UHFFFAOYSA-N
XLogP-2.10
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 5-2.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-(2-hydroxyimino-3-oxobutyl)-methylazanium iodide?
The IUPAC name of diethyl-(2-hydroxyimino-3-oxobutyl)-methylazanium iodide (CID 57353275) is diethyl-(2-hydroxyimino-3-oxobutyl)-methylazanium iodide.
What is the SMILES notation for diethyl-(2-hydroxyimino-3-oxobutyl)-methylazanium iodide?
The canonical SMILES for diethyl-(2-hydroxyimino-3-oxobutyl)-methylazanium iodide is CC[N+](C)(CC)CC(=NO)C(C)=O.[I-].
What is the InChIKey of diethyl-(2-hydroxyimino-3-oxobutyl)-methylazanium iodide?
The InChIKey is TUCIVVIWFVDCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2.HI/c1-5-11(4,6-2)7-9(10-13)8(3)12;/h5-7H2,1-4H3;1H.
What are the key properties of diethyl-(2-hydroxyimino-3-oxobutyl)-methylazanium iodide?
diethyl-(2-hydroxyimino-3-oxobutyl)-methylazanium iodide has a molecular weight of 314.17 g/mol, XLogP of -2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(2-hydroxyimino-3-oxobutyl)-methylazanium iodide is sourced from PubChem (CID 57353275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).