4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4,6-trimethylcyclohexa-2,5-dien-1-one

C15H13Cl2NO2 — CID 11722895

IUPAC4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4,6-trimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(C)(N=C2C=C(Cl)C(=O)C(Cl)=C2)C=C(C)C1=O
InChIInChI=1S/C15H13Cl2NO2/c1-8-6-15(3,7-9(2)13(8)19)18-10-4-11(16)14(20)12(17)5-10/h4-7H,1-3H3
InChIKeyWHEUSHLSOPHOEN-UHFFFAOYSA-N
MW310.18 g/mol
LogP3.49
Rot. Bonds1

About 4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4,6-trimethylcyclohexa-2,5-dien-1-one

4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4,6-trimethylcyclohexa-2,5-dien-1-one (PubChem CID 11722895) has the molecular formula C15H13Cl2NO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is 4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4,6-trimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4,6-trimethylcyclohexa-2,5-dien-1-one
PubChem CID11722895
Molecular FormulaC15H13Cl2NO2
Molecular Weight310.18 g/mol
Exact Mass309.03
IUPAC Name4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4,6-trimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(C)(N=C2C=C(Cl)C(=O)C(Cl)=C2)C=C(C)C1=O
InChIInChI=1S/C15H13Cl2NO2/c1-8-6-15(3,7-9(2)13(8)19)18-10-4-11(16)14(20)12(17)5-10/h4-7H,1-3H3
InChIKeyWHEUSHLSOPHOEN-UHFFFAOYSA-N
XLogP3.49
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4,6-trimethylcyclohexa-2,5-dien-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4,6-trimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4,6-trimethylcyclohexa-2,5-dien-1-one (CID 11722895) is 4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4,6-trimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4,6-trimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4,6-trimethylcyclohexa-2,5-dien-1-one is CC1=CC(C)(N=C2C=C(Cl)C(=O)C(Cl)=C2)C=C(C)C1=O.
What is the InChIKey of 4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4,6-trimethylcyclohexa-2,5-dien-1-one?
The InChIKey is WHEUSHLSOPHOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2/c1-8-6-15(3,7-9(2)13(8)19)18-10-4-11(16)14(20)12(17)5-10/h4-7H,1-3H3.
What are the key properties of 4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4,6-trimethylcyclohexa-2,5-dien-1-one?
4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4,6-trimethylcyclohexa-2,5-dien-1-one has a molecular weight of 310.18 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2,4,6-trimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 11722895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).