[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate

C15H12ClNO3 — CID 710882

IUPAC[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
SMILESCC1=CC(=O)C=C(C)C1=NOC(=O)c1ccccc1Cl
InChIInChI=1S/C15H12ClNO3/c1-9-7-11(18)8-10(2)14(9)17-20-15(19)12-5-3-4-6-13(12)16/h3-8H,1-2H3
InChIKeyIJFDATWUFADKTF-UHFFFAOYSA-N
MW289.72 g/mol
LogP3.33
Rot. Bonds2

About [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate

[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate (PubChem CID 710882) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate.

Molecular Properties

Compound Name[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
PubChem CID710882
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC Name[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
SMILESCC1=CC(=O)C=C(C)C1=NOC(=O)c1ccccc1Cl
InChIInChI=1S/C15H12ClNO3/c1-9-7-11(18)8-10(2)14(9)17-20-15(19)12-5-3-4-6-13(12)16/h3-8H,1-2H3
InChIKeyIJFDATWUFADKTF-UHFFFAOYSA-N
XLogP3.33
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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 [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
CID 5209471
[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
CID 4582836
[(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
CID 6529622
[(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
CID 885328
(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino) 2-chlorobenzoate
CID 4210532
[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (Z)-3-phenylprop-2-enoate
CID 2304811
[[4-(4-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-chlorobenzoate
CID 5120586
[(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate
CID 776169
2-chlorobenzenecarboperoxoic acid;hydrogen peroxide
CID 157104881
[[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate
CID 5228996
[(Z)-[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
CID 6198126
[(Z)-2-(2-chlorobenzoyl)oxy-1,2-bis(2-chlorophenyl)ethenyl] 2-chlorobenzoate
CID 11284367

Frequently Asked Questions

What is the IUPAC name of [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate?
The IUPAC name of [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate (CID 710882) is [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate.
What is the SMILES notation for [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate?
The canonical SMILES for [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate is CC1=CC(=O)C=C(C)C1=NOC(=O)c1ccccc1Cl.
What is the InChIKey of [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate?
The InChIKey is IJFDATWUFADKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c1-9-7-11(18)8-10(2)14(9)17-20-15(19)12-5-3-4-6-13(12)16/h3-8H,1-2H3.
What are the key properties of [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate?
[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate has a molecular weight of 289.72 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 [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate is sourced from PubChem (CID 710882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).