bicyclo[4.2.0]octa-2,4,7-triene-2,5-dicarbonyl chloride

C10H6Cl2O2 — CID 87131779

IUPACbicyclo[4.2.0]octa-2,4,7-triene-2,5-dicarbonyl chloride
SMILESO=C(Cl)C1=CC=C(C(=O)Cl)C2C=CC12
InChIInChI=1S/C10H6Cl2O2/c11-9(13)7-3-4-8(10(12)14)6-2-1-5(6)7/h1-6H
InChIKeyJRSLJZJGKAUDCE-UHFFFAOYSA-N
MW229.06 g/mol
LogP2.19
Rot. Bonds2

About bicyclo[4.2.0]octa-2,4,7-triene-2,5-dicarbonyl chloride

bicyclo[4.2.0]octa-2,4,7-triene-2,5-dicarbonyl chloride (PubChem CID 87131779) has the molecular formula C10H6Cl2O2 and a molecular weight of 229.06 g/mol. Its IUPAC name is bicyclo[4.2.0]octa-2,4,7-triene-2,5-dicarbonyl chloride.

Molecular Properties

Compound Namebicyclo[4.2.0]octa-2,4,7-triene-2,5-dicarbonyl chloride
PubChem CID87131779
Molecular FormulaC10H6Cl2O2
Molecular Weight229.06 g/mol
Exact Mass227.97
IUPAC Namebicyclo[4.2.0]octa-2,4,7-triene-2,5-dicarbonyl chloride
SMILESO=C(Cl)C1=CC=C(C(=O)Cl)C2C=CC12
InChIInChI=1S/C10H6Cl2O2/c11-9(13)7-3-4-8(10(12)14)6-2-1-5(6)7/h1-6H
InChIKeyJRSLJZJGKAUDCE-UHFFFAOYSA-N
XLogP2.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.06
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[4.2.0]octa-2,4,7-triene-2,5-dicarbonyl chloride?
The IUPAC name of bicyclo[4.2.0]octa-2,4,7-triene-2,5-dicarbonyl chloride (CID 87131779) is bicyclo[4.2.0]octa-2,4,7-triene-2,5-dicarbonyl chloride.
What is the SMILES notation for bicyclo[4.2.0]octa-2,4,7-triene-2,5-dicarbonyl chloride?
The canonical SMILES for bicyclo[4.2.0]octa-2,4,7-triene-2,5-dicarbonyl chloride is O=C(Cl)C1=CC=C(C(=O)Cl)C2C=CC12.
What is the InChIKey of bicyclo[4.2.0]octa-2,4,7-triene-2,5-dicarbonyl chloride?
The InChIKey is JRSLJZJGKAUDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2O2/c11-9(13)7-3-4-8(10(12)14)6-2-1-5(6)7/h1-6H.
What are the key properties of bicyclo[4.2.0]octa-2,4,7-triene-2,5-dicarbonyl chloride?
bicyclo[4.2.0]octa-2,4,7-triene-2,5-dicarbonyl chloride has a molecular weight of 229.06 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.2.0]octa-2,4,7-triene-2,5-dicarbonyl chloride is sourced from PubChem (CID 87131779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).