3-[(2-chlorophenyl)methylidene]piperidin-4-one

C12H12ClNO — CID 175300543

IUPAC3-[(2-chlorophenyl)methylidene]piperidin-4-one
SMILESO=C1CCNCC1=Cc1ccccc1Cl
InChIInChI=1S/C12H12ClNO/c13-11-4-2-1-3-9(11)7-10-8-14-6-5-12(10)15/h1-4,7,14H,5-6,8H2
InChIKeySSTNAXTVOSCJSN-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.29
Rot. Bonds1

About 3-[(2-chlorophenyl)methylidene]piperidin-4-one

3-[(2-chlorophenyl)methylidene]piperidin-4-one (PubChem CID 175300543) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylidene]piperidin-4-one
PubChem CID175300543
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name3-[(2-chlorophenyl)methylidene]piperidin-4-one
SMILESO=C1CCNCC1=Cc1ccccc1Cl
InChIInChI=1S/C12H12ClNO/c13-11-4-2-1-3-9(11)7-10-8-14-6-5-12(10)15/h1-4,7,14H,5-6,8H2
InChIKeySSTNAXTVOSCJSN-UHFFFAOYSA-N
XLogP2.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylidene]piperidin-4-one?
The IUPAC name of 3-[(2-chlorophenyl)methylidene]piperidin-4-one (CID 175300543) is 3-[(2-chlorophenyl)methylidene]piperidin-4-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methylidene]piperidin-4-one?
The canonical SMILES for 3-[(2-chlorophenyl)methylidene]piperidin-4-one is O=C1CCNCC1=Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methylidene]piperidin-4-one?
The InChIKey is SSTNAXTVOSCJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c13-11-4-2-1-3-9(11)7-10-8-14-6-5-12(10)15/h1-4,7,14H,5-6,8H2.
What are the key properties of 3-[(2-chlorophenyl)methylidene]piperidin-4-one?
3-[(2-chlorophenyl)methylidene]piperidin-4-one has a molecular weight of 221.69 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 175300543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).