2-[(4-chlorophenyl)methylidene]-4-methylcyclohexan-1-one

C14H15ClO — CID 68642658

IUPAC2-[(4-chlorophenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C(=Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H15ClO/c1-10-2-7-14(16)12(8-10)9-11-3-5-13(15)6-4-11/h3-6,9-10H,2,7-8H2,1H3
InChIKeyJGZCWZOVKMGXTN-UHFFFAOYSA-N
MW234.73 g/mol
LogP4.11
Rot. Bonds1

About 2-[(4-chlorophenyl)methylidene]-4-methylcyclohexan-1-one

2-[(4-chlorophenyl)methylidene]-4-methylcyclohexan-1-one (PubChem CID 68642658) has the molecular formula C14H15ClO and a molecular weight of 234.73 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylidene]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylidene]-4-methylcyclohexan-1-one
PubChem CID68642658
Molecular FormulaC14H15ClO
Molecular Weight234.73 g/mol
Exact Mass234.08
IUPAC Name2-[(4-chlorophenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C(=Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H15ClO/c1-10-2-7-14(16)12(8-10)9-11-3-5-13(15)6-4-11/h3-6,9-10H,2,7-8H2,1H3
InChIKeyJGZCWZOVKMGXTN-UHFFFAOYSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-[(4-chlorophenyl)methylidene]-4-methylcyclohexan-1-one?
The IUPAC name of 2-[(4-chlorophenyl)methylidene]-4-methylcyclohexan-1-one (CID 68642658) is 2-[(4-chlorophenyl)methylidene]-4-methylcyclohexan-1-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylidene]-4-methylcyclohexan-1-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylidene]-4-methylcyclohexan-1-one is CC1CCC(=O)C(=Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[(4-chlorophenyl)methylidene]-4-methylcyclohexan-1-one?
The InChIKey is JGZCWZOVKMGXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO/c1-10-2-7-14(16)12(8-10)9-11-3-5-13(15)6-4-11/h3-6,9-10H,2,7-8H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylidene]-4-methylcyclohexan-1-one?
2-[(4-chlorophenyl)methylidene]-4-methylcyclohexan-1-one has a molecular weight of 234.73 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylidene]-4-methylcyclohexan-1-one is sourced from PubChem (CID 68642658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).