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

C6H13N2O2+ — CID 7340456

IUPAC[(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium
SMILESCC(=O)/C(C[NH+](C)C)=N/O
InChIInChI=1S/C6H12N2O2/c1-5(9)6(7-10)4-8(2)3/h10H,4H2,1-3H3/p+1/b7-6+
InChIKeyZCDDZFXNXKTHTN-VOTSOKGWSA-O
MW145.18 g/mol
LogP-1.45
Rot. Bonds3

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

[(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium (PubChem CID 7340456) has the molecular formula C6H13N2O2+ and a molecular weight of 145.18 g/mol. Its IUPAC name is [(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium.

Molecular Properties

Compound Name[(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium
PubChem CID7340456
Molecular FormulaC6H13N2O2+
Molecular Weight145.18 g/mol
Exact Mass145.10
IUPAC Name[(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium
SMILESCC(=O)/C(C[NH+](C)C)=N/O
InChIInChI=1S/C6H12N2O2/c1-5(9)6(7-10)4-8(2)3/h10H,4H2,1-3H3/p+1/b7-6+
InChIKeyZCDDZFXNXKTHTN-VOTSOKGWSA-O
XLogP-1.45
TPSA54.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 5-1.45
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?
The IUPAC name of [(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium (CID 7340456) is [(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium.
What is the SMILES notation for [(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium?
The canonical SMILES for [(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium is CC(=O)/C(C[NH+](C)C)=N/O.
What is the InChIKey of [(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium?
The InChIKey is ZCDDZFXNXKTHTN-VOTSOKGWSA-O. The full InChI is InChI=1S/C6H12N2O2/c1-5(9)6(7-10)4-8(2)3/h10H,4H2,1-3H3/p+1/b7-6+.
What are the key properties of [(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium?
[(2E)-2-hydroxyimino-3-oxobutyl]-dimethylazanium has a molecular weight of 145.18 g/mol, XLogP of -1.45, 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 is sourced from PubChem (CID 7340456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).