1-[chloro-(2-chlorophenyl)methyl]piperidin-4-one

C12H13Cl2NO — CID 22396178

IUPAC1-[chloro-(2-chlorophenyl)methyl]piperidin-4-one
SMILESO=C1CCN(C(Cl)c2ccccc2Cl)CC1
InChIInChI=1S/C12H13Cl2NO/c13-11-4-2-1-3-10(11)12(14)15-7-5-9(16)6-8-15/h1-4,12H,5-8H2
InChIKeyUNNFBOQCGVJFEA-UHFFFAOYSA-N
MW258.15 g/mol
LogP3.24
Rot. Bonds2

About 1-[chloro-(2-chlorophenyl)methyl]piperidin-4-one

1-[chloro-(2-chlorophenyl)methyl]piperidin-4-one (PubChem CID 22396178) has the molecular formula C12H13Cl2NO and a molecular weight of 258.15 g/mol. Its IUPAC name is 1-[chloro-(2-chlorophenyl)methyl]piperidin-4-one.

Molecular Properties

Compound Name1-[chloro-(2-chlorophenyl)methyl]piperidin-4-one
PubChem CID22396178
Molecular FormulaC12H13Cl2NO
Molecular Weight258.15 g/mol
Exact Mass257.04
IUPAC Name1-[chloro-(2-chlorophenyl)methyl]piperidin-4-one
SMILESO=C1CCN(C(Cl)c2ccccc2Cl)CC1
InChIInChI=1S/C12H13Cl2NO/c13-11-4-2-1-3-10(11)12(14)15-7-5-9(16)6-8-15/h1-4,12H,5-8H2
InChIKeyUNNFBOQCGVJFEA-UHFFFAOYSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 53.24
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-[chloro-(2-chlorophenyl)methyl]piperidin-4-one?
The IUPAC name of 1-[chloro-(2-chlorophenyl)methyl]piperidin-4-one (CID 22396178) is 1-[chloro-(2-chlorophenyl)methyl]piperidin-4-one.
What is the SMILES notation for 1-[chloro-(2-chlorophenyl)methyl]piperidin-4-one?
The canonical SMILES for 1-[chloro-(2-chlorophenyl)methyl]piperidin-4-one is O=C1CCN(C(Cl)c2ccccc2Cl)CC1.
What is the InChIKey of 1-[chloro-(2-chlorophenyl)methyl]piperidin-4-one?
The InChIKey is UNNFBOQCGVJFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO/c13-11-4-2-1-3-10(11)12(14)15-7-5-9(16)6-8-15/h1-4,12H,5-8H2.
What are the key properties of 1-[chloro-(2-chlorophenyl)methyl]piperidin-4-one?
1-[chloro-(2-chlorophenyl)methyl]piperidin-4-one has a molecular weight of 258.15 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(2-chlorophenyl)methyl]piperidin-4-one is sourced from PubChem (CID 22396178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).