[(Z)-(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-methylbenzoate

C15H12Cl3NO3 — CID 23246702

IUPAC[(Z)-(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-methylbenzoate
SMILESCC1=CC(=O)C(Cl)(Cl)C(Cl)/C1=N\OC(=O)c1ccc(C)cc1
InChIInChI=1S/C15H12Cl3NO3/c1-8-3-5-10(6-4-8)14(21)22-19-12-9(2)7-11(20)15(17,18)13(12)16/h3-7,13H,1-2H3/b19-12-
InChIKeyVDUKYAOJLIPBFY-UNOMPAQXSA-N
MW360.62 g/mol
LogP3.82
Rot. Bonds2

About [(Z)-(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-methylbenzoate

[(Z)-(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-methylbenzoate (PubChem CID 23246702) has the molecular formula C15H12Cl3NO3 and a molecular weight of 360.62 g/mol. Its IUPAC name is [(Z)-(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-methylbenzoate.

Molecular Properties

Compound Name[(Z)-(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-methylbenzoate
PubChem CID23246702
Molecular FormulaC15H12Cl3NO3
Molecular Weight360.62 g/mol
Exact Mass358.99
IUPAC Name[(Z)-(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-methylbenzoate
SMILESCC1=CC(=O)C(Cl)(Cl)C(Cl)/C1=N\OC(=O)c1ccc(C)cc1
InChIInChI=1S/C15H12Cl3NO3/c1-8-3-5-10(6-4-8)14(21)22-19-12-9(2)7-11(20)15(17,18)13(12)16/h3-7,13H,1-2H3/b19-12-
InChIKeyVDUKYAOJLIPBFY-UNOMPAQXSA-N
XLogP3.82
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.62
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-methylbenzoate with MolForge

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Related Compounds

[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate
CID 6393624
[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate
CID 2906045
[(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate
CID 885443
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 5372333
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
[(Z)-[1-chloro-2-(methylamino)-2-oxoethylidene]amino] 4-methylbenzoate
CID 117061705
[(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate
CID 6894030
N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-methylbenzamide
CID 34071923
[(E)-1-aminopropan-2-ylideneamino] 4-methylbenzoate
CID 58684261
[[4-(4-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-bromobenzoate
CID 5120579
[[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 2876644

Frequently Asked Questions

What is the IUPAC name of [(Z)-(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-methylbenzoate?
The IUPAC name of [(Z)-(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-methylbenzoate (CID 23246702) is [(Z)-(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-methylbenzoate.
What is the SMILES notation for [(Z)-(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-methylbenzoate?
The canonical SMILES for [(Z)-(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-methylbenzoate is CC1=CC(=O)C(Cl)(Cl)C(Cl)/C1=N\OC(=O)c1ccc(C)cc1.
What is the InChIKey of [(Z)-(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-methylbenzoate?
The InChIKey is VDUKYAOJLIPBFY-UNOMPAQXSA-N. The full InChI is InChI=1S/C15H12Cl3NO3/c1-8-3-5-10(6-4-8)14(21)22-19-12-9(2)7-11(20)15(17,18)13(12)16/h3-7,13H,1-2H3/b19-12-.
What are the key properties of [(Z)-(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-methylbenzoate?
[(Z)-(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-methylbenzoate has a molecular weight of 360.62 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-methylbenzoate is sourced from PubChem (CID 23246702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).