(5,5-dichlorocyclohexa-1,3-diene-1-carbonyl) 5,5-dichlorocyclohexa-1,3-diene-1-carboxylate

C14H10Cl4O3 — CID 87842641

IUPAC(5,5-dichlorocyclohexa-1,3-diene-1-carbonyl) 5,5-dichlorocyclohexa-1,3-diene-1-carboxylate
SMILESO=C(OC(=O)C1=CC=CC(Cl)(Cl)C1)C1=CC=CC(Cl)(Cl)C1
InChIInChI=1S/C14H10Cl4O3/c15-13(16)5-1-3-9(7-13)11(19)21-12(20)10-4-2-6-14(17,18)8-10/h1-6H,7-8H2
InChIKeyUHPVEUMHNFKMMF-UHFFFAOYSA-N
MW368.04 g/mol
LogP4.18
Rot. Bonds2

About (5,5-dichlorocyclohexa-1,3-diene-1-carbonyl) 5,5-dichlorocyclohexa-1,3-diene-1-carboxylate

(5,5-dichlorocyclohexa-1,3-diene-1-carbonyl) 5,5-dichlorocyclohexa-1,3-diene-1-carboxylate (PubChem CID 87842641) has the molecular formula C14H10Cl4O3 and a molecular weight of 368.04 g/mol. Its IUPAC name is (5,5-dichlorocyclohexa-1,3-diene-1-carbonyl) 5,5-dichlorocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name(5,5-dichlorocyclohexa-1,3-diene-1-carbonyl) 5,5-dichlorocyclohexa-1,3-diene-1-carboxylate
PubChem CID87842641
Molecular FormulaC14H10Cl4O3
Molecular Weight368.04 g/mol
Exact Mass365.94
IUPAC Name(5,5-dichlorocyclohexa-1,3-diene-1-carbonyl) 5,5-dichlorocyclohexa-1,3-diene-1-carboxylate
SMILESO=C(OC(=O)C1=CC=CC(Cl)(Cl)C1)C1=CC=CC(Cl)(Cl)C1
InChIInChI=1S/C14H10Cl4O3/c15-13(16)5-1-3-9(7-13)11(19)21-12(20)10-4-2-6-14(17,18)8-10/h1-6H,7-8H2
InChIKeyUHPVEUMHNFKMMF-UHFFFAOYSA-N
XLogP4.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.04
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (5,5-dichlorocyclohexa-1,3-diene-1-carbonyl) 5,5-dichlorocyclohexa-1,3-diene-1-carboxylate 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 (5,5-dichlorocyclohexa-1,3-diene-1-carbonyl) 5,5-dichlorocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of (5,5-dichlorocyclohexa-1,3-diene-1-carbonyl) 5,5-dichlorocyclohexa-1,3-diene-1-carboxylate (CID 87842641) is (5,5-dichlorocyclohexa-1,3-diene-1-carbonyl) 5,5-dichlorocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for (5,5-dichlorocyclohexa-1,3-diene-1-carbonyl) 5,5-dichlorocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for (5,5-dichlorocyclohexa-1,3-diene-1-carbonyl) 5,5-dichlorocyclohexa-1,3-diene-1-carboxylate is O=C(OC(=O)C1=CC=CC(Cl)(Cl)C1)C1=CC=CC(Cl)(Cl)C1.
What is the InChIKey of (5,5-dichlorocyclohexa-1,3-diene-1-carbonyl) 5,5-dichlorocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is UHPVEUMHNFKMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl4O3/c15-13(16)5-1-3-9(7-13)11(19)21-12(20)10-4-2-6-14(17,18)8-10/h1-6H,7-8H2.
What are the key properties of (5,5-dichlorocyclohexa-1,3-diene-1-carbonyl) 5,5-dichlorocyclohexa-1,3-diene-1-carboxylate?
(5,5-dichlorocyclohexa-1,3-diene-1-carbonyl) 5,5-dichlorocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 368.04 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dichlorocyclohexa-1,3-diene-1-carbonyl) 5,5-dichlorocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 87842641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).