1-(chloromethyl)piperidin-4-one

C6H10ClNO — CID 53403090

IUPAC1-(chloromethyl)piperidin-4-one
SMILESO=C1CCN(CCl)CC1
InChIInChI=1S/C6H10ClNO/c7-5-8-3-1-6(9)2-4-8/h1-5H2
InChIKeyDJODURPGGKDXMD-UHFFFAOYSA-N
MW147.60 g/mol
LogP0.85
Rot. Bonds1

About 1-(chloromethyl)piperidin-4-one

1-(chloromethyl)piperidin-4-one (PubChem CID 53403090) has the molecular formula C6H10ClNO and a molecular weight of 147.60 g/mol. Its IUPAC name is 1-(chloromethyl)piperidin-4-one.

Molecular Properties

Compound Name1-(chloromethyl)piperidin-4-one
PubChem CID53403090
Molecular FormulaC6H10ClNO
Molecular Weight147.60 g/mol
Exact Mass147.05
IUPAC Name1-(chloromethyl)piperidin-4-one
SMILESO=C1CCN(CCl)CC1
InChIInChI=1S/C6H10ClNO/c7-5-8-3-1-6(9)2-4-8/h1-5H2
InChIKeyDJODURPGGKDXMD-UHFFFAOYSA-N
XLogP0.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.60
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)piperidin-4-one?
The IUPAC name of 1-(chloromethyl)piperidin-4-one (CID 53403090) is 1-(chloromethyl)piperidin-4-one.
What is the SMILES notation for 1-(chloromethyl)piperidin-4-one?
The canonical SMILES for 1-(chloromethyl)piperidin-4-one is O=C1CCN(CCl)CC1.
What is the InChIKey of 1-(chloromethyl)piperidin-4-one?
The InChIKey is DJODURPGGKDXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO/c7-5-8-3-1-6(9)2-4-8/h1-5H2.
What are the key properties of 1-(chloromethyl)piperidin-4-one?
1-(chloromethyl)piperidin-4-one has a molecular weight of 147.60 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)piperidin-4-one is sourced from PubChem (CID 53403090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).