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

C14H10Cl3NO3 — CID 74027967

IUPAC[(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate
SMILESCC1=CC(=O)C(Cl)(Cl)C(Cl)C1=NOC(=O)c1ccccc1
InChIInChI=1S/C14H10Cl3NO3/c1-8-7-10(19)14(16,17)12(15)11(8)18-21-13(20)9-5-3-2-4-6-9/h2-7,12H,1H3
InChIKeyJQAWCIPUHKGKNW-UHFFFAOYSA-N
MW346.60 g/mol
LogP3.51
Rot. Bonds2

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

[(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate (PubChem CID 74027967) has the molecular formula C14H10Cl3NO3 and a molecular weight of 346.60 g/mol. Its IUPAC name is [(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate.

Molecular Properties

Compound Name[(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate
PubChem CID74027967
Molecular FormulaC14H10Cl3NO3
Molecular Weight346.60 g/mol
Exact Mass344.97
IUPAC Name[(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate
SMILESCC1=CC(=O)C(Cl)(Cl)C(Cl)C1=NOC(=O)c1ccccc1
InChIInChI=1S/C14H10Cl3NO3/c1-8-7-10(19)14(16,17)12(15)11(8)18-21-13(20)9-5-3-2-4-6-9/h2-7,12H,1H3
InChIKeyJQAWCIPUHKGKNW-UHFFFAOYSA-N
XLogP3.51
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.60
LogP ≤ 53.51
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'}

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Frequently Asked Questions

What is the IUPAC name of [(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate?
The IUPAC name of [(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate (CID 74027967) is [(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate.
What is the SMILES notation for [(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate?
The canonical SMILES for [(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate is CC1=CC(=O)C(Cl)(Cl)C(Cl)C1=NOC(=O)c1ccccc1.
What is the InChIKey of [(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate?
The InChIKey is JQAWCIPUHKGKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3NO3/c1-8-7-10(19)14(16,17)12(15)11(8)18-21-13(20)9-5-3-2-4-6-9/h2-7,12H,1H3.
What are the key properties of [(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate?
[(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate has a molecular weight of 346.60 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate is sourced from PubChem (CID 74027967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).