3-hydroxyimino-4-piperidin-1-ylbutan-2-one chloride

C9H16ClN2O2- — CID 53346977

IUPAC3-hydroxyimino-4-piperidin-1-ylbutan-2-one chloride
SMILESCC(=O)C(CN1CCCCC1)=NO.[Cl-]
InChIInChI=1S/C9H16N2O2.ClH/c1-8(12)9(10-13)7-11-5-3-2-4-6-11;/h13H,2-7H2,1H3;1H/p-1
InChIKeyNPBATJQZSGPZMH-UHFFFAOYSA-M
MW219.69 g/mol
LogP-2.10
Rot. Bonds3

About 3-hydroxyimino-4-piperidin-1-ylbutan-2-one chloride

3-hydroxyimino-4-piperidin-1-ylbutan-2-one chloride (PubChem CID 53346977) has the molecular formula C9H16ClN2O2- and a molecular weight of 219.69 g/mol. Its IUPAC name is 3-hydroxyimino-4-piperidin-1-ylbutan-2-one chloride.

Molecular Properties

Compound Name3-hydroxyimino-4-piperidin-1-ylbutan-2-one chloride
PubChem CID53346977
Molecular FormulaC9H16ClN2O2-
Molecular Weight219.69 g/mol
Exact Mass219.09
IUPAC Name3-hydroxyimino-4-piperidin-1-ylbutan-2-one chloride
SMILESCC(=O)C(CN1CCCCC1)=NO.[Cl-]
InChIInChI=1S/C9H16N2O2.ClH/c1-8(12)9(10-13)7-11-5-3-2-4-6-11;/h13H,2-7H2,1H3;1H/p-1
InChIKeyNPBATJQZSGPZMH-UHFFFAOYSA-M
XLogP-2.10
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.69
LogP ≤ 5-2.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-hydroxyimino-4-piperidin-1-ylbutan-2-one chloride?
The IUPAC name of 3-hydroxyimino-4-piperidin-1-ylbutan-2-one chloride (CID 53346977) is 3-hydroxyimino-4-piperidin-1-ylbutan-2-one chloride.
What is the SMILES notation for 3-hydroxyimino-4-piperidin-1-ylbutan-2-one chloride?
The canonical SMILES for 3-hydroxyimino-4-piperidin-1-ylbutan-2-one chloride is CC(=O)C(CN1CCCCC1)=NO.[Cl-].
What is the InChIKey of 3-hydroxyimino-4-piperidin-1-ylbutan-2-one chloride?
The InChIKey is NPBATJQZSGPZMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16N2O2.ClH/c1-8(12)9(10-13)7-11-5-3-2-4-6-11;/h13H,2-7H2,1H3;1H/p-1.
What are the key properties of 3-hydroxyimino-4-piperidin-1-ylbutan-2-one chloride?
3-hydroxyimino-4-piperidin-1-ylbutan-2-one chloride has a molecular weight of 219.69 g/mol, XLogP of -2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyimino-4-piperidin-1-ylbutan-2-one chloride is sourced from PubChem (CID 53346977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).