diethyl-(2-hydroxyimino-3-oxobutyl)azanium chloride

C8H17ClN2O2 — CID 57350545

IUPACdiethyl-(2-hydroxyimino-3-oxobutyl)azanium chloride
SMILESCC[NH+](CC)CC(=NO)C(C)=O.[Cl-]
InChIInChI=1S/C8H16N2O2.ClH/c1-4-10(5-2)6-8(9-12)7(3)11;/h12H,4-6H2,1-3H3;1H
InChIKeyAUUYRAPDBFLAQV-UHFFFAOYSA-N
MW208.69 g/mol
LogP-3.67
Rot. Bonds5

About diethyl-(2-hydroxyimino-3-oxobutyl)azanium chloride

diethyl-(2-hydroxyimino-3-oxobutyl)azanium chloride (PubChem CID 57350545) has the molecular formula C8H17ClN2O2 and a molecular weight of 208.69 g/mol. Its IUPAC name is diethyl-(2-hydroxyimino-3-oxobutyl)azanium chloride.

Molecular Properties

Compound Namediethyl-(2-hydroxyimino-3-oxobutyl)azanium chloride
PubChem CID57350545
Molecular FormulaC8H17ClN2O2
Molecular Weight208.69 g/mol
Exact Mass208.10
IUPAC Namediethyl-(2-hydroxyimino-3-oxobutyl)azanium chloride
SMILESCC[NH+](CC)CC(=NO)C(C)=O.[Cl-]
InChIInChI=1S/C8H16N2O2.ClH/c1-4-10(5-2)6-8(9-12)7(3)11;/h12H,4-6H2,1-3H3;1H
InChIKeyAUUYRAPDBFLAQV-UHFFFAOYSA-N
XLogP-3.67
TPSA54.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 5-3.67
H-Bond Donors ≤ 52
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Isonitrozine
CID 9570331
2,3-Butanedione, 4-(diethylamino)-, 3-oxime, hydrochloride
CID 9570609
Ammonium, diethyl(2-hydroxyimino-3-oxobutyl)methyl-, iodide
CID 9570802
2-Butanone, 4-diethylamino-3-hydroxyimino-
CID 57350546
2-Butanone, 4-(N,N,N-diethylmethylammonio)-3-hydroxyimino-, iodide-
CID 57353275
(3E)-4-(diethylamino)-3-hydroxyiminobutan-2-one
CID 6399238
diethyl-[(2Z)-2-hydroxyimino-3-oxobutyl]-methylazanium
CID 9570803
(3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one
CID 6857930
2-[[(2E)-2-hydroxyimino-3-oxobutyl]amino]acetonitrile
CID 20331688
(3Z)-3-hydroxyimino-4-[methyl(pentyl)amino]butan-2-one;hydrochloride
CID 23332854
(3Z)-4-(diethylamino)-3-hydroxyiminobutan-2-one;hydrochloride
CID 23332860
3-Hydroxyimino-4-[methyl(pentyl)amino]butan-2-one;hydrochloride
CID 74042308

Frequently Asked Questions

What is the IUPAC name of diethyl-(2-hydroxyimino-3-oxobutyl)azanium chloride?
The IUPAC name of diethyl-(2-hydroxyimino-3-oxobutyl)azanium chloride (CID 57350545) is diethyl-(2-hydroxyimino-3-oxobutyl)azanium chloride.
What is the SMILES notation for diethyl-(2-hydroxyimino-3-oxobutyl)azanium chloride?
The canonical SMILES for diethyl-(2-hydroxyimino-3-oxobutyl)azanium chloride is CC[NH+](CC)CC(=NO)C(C)=O.[Cl-].
What is the InChIKey of diethyl-(2-hydroxyimino-3-oxobutyl)azanium chloride?
The InChIKey is AUUYRAPDBFLAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2.ClH/c1-4-10(5-2)6-8(9-12)7(3)11;/h12H,4-6H2,1-3H3;1H.
What are the key properties of diethyl-(2-hydroxyimino-3-oxobutyl)azanium chloride?
diethyl-(2-hydroxyimino-3-oxobutyl)azanium chloride has a molecular weight of 208.69 g/mol, XLogP of -3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(2-hydroxyimino-3-oxobutyl)azanium chloride is sourced from PubChem (CID 57350545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).