[(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium chloride

C6H13ClN2O2 — CID 6399226

IUPAC[(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium chloride
SMILESCC(=O)/C(C[NH+](C)C)=N/O.[Cl-]
InChIInChI=1S/C6H12N2O2.ClH/c1-5(9)6(7-10)4-8(2)3;/h10H,4H2,1-3H3;1H/b7-6+;
InChIKeyOSLZTCJHQUDKNL-UHDJGPCESA-N
MW180.63 g/mol
LogP-4.45
Rot. Bonds3

About [(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium chloride

[(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium chloride (PubChem CID 6399226) has the molecular formula C6H13ClN2O2 and a molecular weight of 180.63 g/mol. Its IUPAC name is [(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium chloride.

Molecular Properties

Compound Name[(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium chloride
PubChem CID6399226
Molecular FormulaC6H13ClN2O2
Molecular Weight180.63 g/mol
Exact Mass180.07
IUPAC Name[(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium chloride
SMILESCC(=O)/C(C[NH+](C)C)=N/O.[Cl-]
InChIInChI=1S/C6H12N2O2.ClH/c1-5(9)6(7-10)4-8(2)3;/h10H,4H2,1-3H3;1H/b7-6+;
InChIKeyOSLZTCJHQUDKNL-UHDJGPCESA-N
XLogP-4.45
TPSA54.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 5-4.45
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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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium chloride?
The IUPAC name of [(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium chloride (CID 6399226) is [(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium chloride.
What is the SMILES notation for [(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium chloride?
The canonical SMILES for [(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium chloride is CC(=O)/C(C[NH+](C)C)=N/O.[Cl-].
What is the InChIKey of [(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium chloride?
The InChIKey is OSLZTCJHQUDKNL-UHDJGPCESA-N. The full InChI is InChI=1S/C6H12N2O2.ClH/c1-5(9)6(7-10)4-8(2)3;/h10H,4H2,1-3H3;1H/b7-6+;.
What are the key properties of [(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium chloride?
[(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium chloride has a molecular weight of 180.63 g/mol, XLogP of -4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium chloride is sourced from PubChem (CID 6399226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).