3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one

C10H19N2O2+ — CID 6400959

IUPAC3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one
SMILESCC(=O)C(C[N+]1(C)CCCCC1)=NO
InChIInChI=1S/C10H18N2O2/c1-9(13)10(11-14)8-12(2)6-4-3-5-7-12/h3-8H2,1-2H3/p+1
InChIKeyNBSFCJQXIGFBII-UHFFFAOYSA-O
MW199.27 g/mol
LogP1.04
Rot. Bonds3

About 3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one

3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one (PubChem CID 6400959) has the molecular formula C10H19N2O2+ and a molecular weight of 199.27 g/mol. Its IUPAC name is 3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one.

Molecular Properties

Compound Name3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one
PubChem CID6400959
Molecular FormulaC10H19N2O2+
Molecular Weight199.27 g/mol
Exact Mass199.14
IUPAC Name3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one
SMILESCC(=O)C(C[N+]1(C)CCCCC1)=NO
InChIInChI=1S/C10H18N2O2/c1-9(13)10(11-14)8-12(2)6-4-3-5-7-12/h3-8H2,1-2H3/p+1
InChIKeyNBSFCJQXIGFBII-UHFFFAOYSA-O
XLogP1.04
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.04
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': 'oxime_1', '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 3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one?
The IUPAC name of 3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one (CID 6400959) is 3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one.
What is the SMILES notation for 3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one?
The canonical SMILES for 3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one is CC(=O)C(C[N+]1(C)CCCCC1)=NO.
What is the InChIKey of 3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one?
The InChIKey is NBSFCJQXIGFBII-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18N2O2/c1-9(13)10(11-14)8-12(2)6-4-3-5-7-12/h3-8H2,1-2H3/p+1.
What are the key properties of 3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one?
3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one has a molecular weight of 199.27 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyimino-4-(1-methylpiperidin-1-ium-1-yl)butan-2-one is sourced from PubChem (CID 6400959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).