[(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate

C15H13Cl2NO3 — CID 569768

IUPAC[(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate
SMILESCC1=C(C)C(=NOC(=O)c2ccccc2)C(Cl)C(Cl)C1=O
InChIInChI=1S/C15H13Cl2NO3/c1-8-9(2)14(19)12(17)11(16)13(8)18-21-15(20)10-6-4-3-5-7-10/h3-7,11-12H,1-2H3
InChIKeyXHXQHDQBGKETJJ-UHFFFAOYSA-N
MW326.18 g/mol
LogP3.33
Rot. Bonds2

About [(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate

[(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate (PubChem CID 569768) has the molecular formula C15H13Cl2NO3 and a molecular weight of 326.18 g/mol. Its IUPAC name is [(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate.

Molecular Properties

Compound Name[(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate
PubChem CID569768
Molecular FormulaC15H13Cl2NO3
Molecular Weight326.18 g/mol
Exact Mass325.03
IUPAC Name[(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate
SMILESCC1=C(C)C(=NOC(=O)c2ccccc2)C(Cl)C(Cl)C1=O
InChIInChI=1S/C15H13Cl2NO3/c1-8-9(2)14(19)12(17)11(16)13(8)18-21-15(20)10-6-4-3-5-7-10/h3-7,11-12H,1-2H3
InChIKeyXHXQHDQBGKETJJ-UHFFFAOYSA-N
XLogP3.33
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.33
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 [(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate?
The IUPAC name of [(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate (CID 569768) is [(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate.
What is the SMILES notation for [(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate?
The canonical SMILES for [(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate is CC1=C(C)C(=NOC(=O)c2ccccc2)C(Cl)C(Cl)C1=O.
What is the InChIKey of [(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate?
The InChIKey is XHXQHDQBGKETJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO3/c1-8-9(2)14(19)12(17)11(16)13(8)18-21-15(20)10-6-4-3-5-7-10/h3-7,11-12H,1-2H3.
What are the key properties of [(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate?
[(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate has a molecular weight of 326.18 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] benzoate is sourced from PubChem (CID 569768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).