3,3-dimethyl-5-[(2,4,6-trichlorophenyl)hydrazinylidene]cyclohexan-1-one

C14H15Cl3N2O — CID 2313217

IUPAC3,3-dimethyl-5-[(2,4,6-trichlorophenyl)hydrazinylidene]cyclohexan-1-one
SMILESCC1(C)CC(=O)CC(=NNc2c(Cl)cc(Cl)cc2Cl)C1
InChIInChI=1S/C14H15Cl3N2O/c1-14(2)6-9(5-10(20)7-14)18-19-13-11(16)3-8(15)4-12(13)17/h3-4,19H,5-7H2,1-2H3
InChIKeyWZBCFJKZRCASLO-UHFFFAOYSA-N
MW333.65 g/mol
LogP5.19
Rot. Bonds2

About 3,3-dimethyl-5-[(2,4,6-trichlorophenyl)hydrazinylidene]cyclohexan-1-one

3,3-dimethyl-5-[(2,4,6-trichlorophenyl)hydrazinylidene]cyclohexan-1-one (PubChem CID 2313217) has the molecular formula C14H15Cl3N2O and a molecular weight of 333.65 g/mol. Its IUPAC name is 3,3-dimethyl-5-[(2,4,6-trichlorophenyl)hydrazinylidene]cyclohexan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-5-[(2,4,6-trichlorophenyl)hydrazinylidene]cyclohexan-1-one
PubChem CID2313217
Molecular FormulaC14H15Cl3N2O
Molecular Weight333.65 g/mol
Exact Mass332.02
IUPAC Name3,3-dimethyl-5-[(2,4,6-trichlorophenyl)hydrazinylidene]cyclohexan-1-one
SMILESCC1(C)CC(=O)CC(=NNc2c(Cl)cc(Cl)cc2Cl)C1
InChIInChI=1S/C14H15Cl3N2O/c1-14(2)6-9(5-10(20)7-14)18-19-13-11(16)3-8(15)4-12(13)17/h3-4,19H,5-7H2,1-2H3
InChIKeyWZBCFJKZRCASLO-UHFFFAOYSA-N
XLogP5.19
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.65
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[(2,4,6-trichlorophenyl)hydrazinylidene]cyclohexan-1-one?
The IUPAC name of 3,3-dimethyl-5-[(2,4,6-trichlorophenyl)hydrazinylidene]cyclohexan-1-one (CID 2313217) is 3,3-dimethyl-5-[(2,4,6-trichlorophenyl)hydrazinylidene]cyclohexan-1-one.
What is the SMILES notation for 3,3-dimethyl-5-[(2,4,6-trichlorophenyl)hydrazinylidene]cyclohexan-1-one?
The canonical SMILES for 3,3-dimethyl-5-[(2,4,6-trichlorophenyl)hydrazinylidene]cyclohexan-1-one is CC1(C)CC(=O)CC(=NNc2c(Cl)cc(Cl)cc2Cl)C1.
What is the InChIKey of 3,3-dimethyl-5-[(2,4,6-trichlorophenyl)hydrazinylidene]cyclohexan-1-one?
The InChIKey is WZBCFJKZRCASLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3N2O/c1-14(2)6-9(5-10(20)7-14)18-19-13-11(16)3-8(15)4-12(13)17/h3-4,19H,5-7H2,1-2H3.
What are the key properties of 3,3-dimethyl-5-[(2,4,6-trichlorophenyl)hydrazinylidene]cyclohexan-1-one?
3,3-dimethyl-5-[(2,4,6-trichlorophenyl)hydrazinylidene]cyclohexan-1-one has a molecular weight of 333.65 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[(2,4,6-trichlorophenyl)hydrazinylidene]cyclohexan-1-one is sourced from PubChem (CID 2313217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).