5-(4-chlorophenyl)imino-3,3-dimethylcyclohexan-1-one

C14H16ClNO — CID 90974423

IUPAC5-(4-chlorophenyl)imino-3,3-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C/C(=N\c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H16ClNO/c1-14(2)8-12(7-13(17)9-14)16-11-5-3-10(15)4-6-11/h3-6H,7-9H2,1-2H3/b16-12+
InChIKeyZOXYZGDSJWCMCY-FOWTUZBSSA-N
MW249.74 g/mol
LogP4.19
Rot. Bonds1

About 5-(4-chlorophenyl)imino-3,3-dimethylcyclohexan-1-one

5-(4-chlorophenyl)imino-3,3-dimethylcyclohexan-1-one (PubChem CID 90974423) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 5-(4-chlorophenyl)imino-3,3-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)imino-3,3-dimethylcyclohexan-1-one
PubChem CID90974423
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name5-(4-chlorophenyl)imino-3,3-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C/C(=N\c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H16ClNO/c1-14(2)8-12(7-13(17)9-14)16-11-5-3-10(15)4-6-11/h3-6H,7-9H2,1-2H3/b16-12+
InChIKeyZOXYZGDSJWCMCY-FOWTUZBSSA-N
XLogP4.19
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)imino-3,3-dimethylcyclohexan-1-one?
The IUPAC name of 5-(4-chlorophenyl)imino-3,3-dimethylcyclohexan-1-one (CID 90974423) is 5-(4-chlorophenyl)imino-3,3-dimethylcyclohexan-1-one.
What is the SMILES notation for 5-(4-chlorophenyl)imino-3,3-dimethylcyclohexan-1-one?
The canonical SMILES for 5-(4-chlorophenyl)imino-3,3-dimethylcyclohexan-1-one is CC1(C)CC(=O)C/C(=N\c2ccc(Cl)cc2)C1.
What is the InChIKey of 5-(4-chlorophenyl)imino-3,3-dimethylcyclohexan-1-one?
The InChIKey is ZOXYZGDSJWCMCY-FOWTUZBSSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-14(2)8-12(7-13(17)9-14)16-11-5-3-10(15)4-6-11/h3-6H,7-9H2,1-2H3/b16-12+.
What are the key properties of 5-(4-chlorophenyl)imino-3,3-dimethylcyclohexan-1-one?
5-(4-chlorophenyl)imino-3,3-dimethylcyclohexan-1-one has a molecular weight of 249.74 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)imino-3,3-dimethylcyclohexan-1-one is sourced from PubChem (CID 90974423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).