ethyl 3,5-dichloro-4-(dichloromethylimino)cyclohexa-1,5-diene-1-carboxylate

C10H9Cl4NO2 — CID 70463774

IUPACethyl 3,5-dichloro-4-(dichloromethylimino)cyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(Cl)C(=NC(Cl)Cl)C(Cl)=C1
InChIInChI=1S/C10H9Cl4NO2/c1-2-17-9(16)5-3-6(11)8(7(12)4-5)15-10(13)14/h3-4,6,10H,2H2,1H3
InChIKeyADRMBMPMDBYVNV-UHFFFAOYSA-N
MW317.00 g/mol
LogP3.42
Rot. Bonds3

About ethyl 3,5-dichloro-4-(dichloromethylimino)cyclohexa-1,5-diene-1-carboxylate

ethyl 3,5-dichloro-4-(dichloromethylimino)cyclohexa-1,5-diene-1-carboxylate (PubChem CID 70463774) has the molecular formula C10H9Cl4NO2 and a molecular weight of 317.00 g/mol. Its IUPAC name is ethyl 3,5-dichloro-4-(dichloromethylimino)cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dichloro-4-(dichloromethylimino)cyclohexa-1,5-diene-1-carboxylate
PubChem CID70463774
Molecular FormulaC10H9Cl4NO2
Molecular Weight317.00 g/mol
Exact Mass314.94
IUPAC Nameethyl 3,5-dichloro-4-(dichloromethylimino)cyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(Cl)C(=NC(Cl)Cl)C(Cl)=C1
InChIInChI=1S/C10H9Cl4NO2/c1-2-17-9(16)5-3-6(11)8(7(12)4-5)15-10(13)14/h3-4,6,10H,2H2,1H3
InChIKeyADRMBMPMDBYVNV-UHFFFAOYSA-N
XLogP3.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.00
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dichloro-4-(dichloromethylimino)cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of ethyl 3,5-dichloro-4-(dichloromethylimino)cyclohexa-1,5-diene-1-carboxylate (CID 70463774) is ethyl 3,5-dichloro-4-(dichloromethylimino)cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for ethyl 3,5-dichloro-4-(dichloromethylimino)cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for ethyl 3,5-dichloro-4-(dichloromethylimino)cyclohexa-1,5-diene-1-carboxylate is CCOC(=O)C1=CC(Cl)C(=NC(Cl)Cl)C(Cl)=C1.
What is the InChIKey of ethyl 3,5-dichloro-4-(dichloromethylimino)cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is ADRMBMPMDBYVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl4NO2/c1-2-17-9(16)5-3-6(11)8(7(12)4-5)15-10(13)14/h3-4,6,10H,2H2,1H3.
What are the key properties of ethyl 3,5-dichloro-4-(dichloromethylimino)cyclohexa-1,5-diene-1-carboxylate?
ethyl 3,5-dichloro-4-(dichloromethylimino)cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 317.00 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dichloro-4-(dichloromethylimino)cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 70463774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).