1-(2-chloroacetyl)piperidin-4-one

C7H10ClNO2 — CID 18400207

IUPAC1-(2-chloroacetyl)piperidin-4-one
SMILESO=C1CCN(C(=O)CCl)CC1
InChIInChI=1S/C7H10ClNO2/c8-5-7(11)9-3-1-6(10)2-4-9/h1-5H2
InChIKeySUMDXWHOKYLFHF-UHFFFAOYSA-N
MW175.61 g/mol
LogP0.42
Rot. Bonds1

About 1-(2-chloroacetyl)piperidin-4-one

1-(2-chloroacetyl)piperidin-4-one (PubChem CID 18400207) has the molecular formula C7H10ClNO2 and a molecular weight of 175.61 g/mol. Its IUPAC name is 1-(2-chloroacetyl)piperidin-4-one.

Molecular Properties

Compound Name1-(2-chloroacetyl)piperidin-4-one
PubChem CID18400207
Molecular FormulaC7H10ClNO2
Molecular Weight175.61 g/mol
Exact Mass175.04
IUPAC Name1-(2-chloroacetyl)piperidin-4-one
SMILESO=C1CCN(C(=O)CCl)CC1
InChIInChI=1S/C7H10ClNO2/c8-5-7(11)9-3-1-6(10)2-4-9/h1-5H2
InChIKeySUMDXWHOKYLFHF-UHFFFAOYSA-N
XLogP0.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.61
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(2-chloroacetyl)piperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroacetyl)piperidin-4-one?
The IUPAC name of 1-(2-chloroacetyl)piperidin-4-one (CID 18400207) is 1-(2-chloroacetyl)piperidin-4-one.
What is the SMILES notation for 1-(2-chloroacetyl)piperidin-4-one?
The canonical SMILES for 1-(2-chloroacetyl)piperidin-4-one is O=C1CCN(C(=O)CCl)CC1.
What is the InChIKey of 1-(2-chloroacetyl)piperidin-4-one?
The InChIKey is SUMDXWHOKYLFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO2/c8-5-7(11)9-3-1-6(10)2-4-9/h1-5H2.
What are the key properties of 1-(2-chloroacetyl)piperidin-4-one?
1-(2-chloroacetyl)piperidin-4-one has a molecular weight of 175.61 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroacetyl)piperidin-4-one is sourced from PubChem (CID 18400207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).