1,6-dichloro-7-oxabicyclo[4.1.0]hepta-2,4-diene

C6H4Cl2O — CID 141105328

IUPAC1,6-dichloro-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESClC12C=CC=CC1(Cl)O2
InChIInChI=1S/C6H4Cl2O/c7-5-3-1-2-4-6(5,8)9-5/h1-4H
InChIKeySPADXWAIKUCOAA-UHFFFAOYSA-N
MW163.00 g/mol
LogP2.01
Rot. Bonds

About 1,6-dichloro-7-oxabicyclo[4.1.0]hepta-2,4-diene

1,6-dichloro-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 141105328) has the molecular formula C6H4Cl2O and a molecular weight of 163.00 g/mol. Its IUPAC name is 1,6-dichloro-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1,6-dichloro-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID141105328
Molecular FormulaC6H4Cl2O
Molecular Weight163.00 g/mol
Exact Mass161.96
IUPAC Name1,6-dichloro-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESClC12C=CC=CC1(Cl)O2
InChIInChI=1S/C6H4Cl2O/c7-5-3-1-2-4-6(5,8)9-5/h1-4H
InChIKeySPADXWAIKUCOAA-UHFFFAOYSA-N
XLogP2.01
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.00
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,6-dichloro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1,6-dichloro-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 141105328) is 1,6-dichloro-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1,6-dichloro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1,6-dichloro-7-oxabicyclo[4.1.0]hepta-2,4-diene is ClC12C=CC=CC1(Cl)O2.
What is the InChIKey of 1,6-dichloro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is SPADXWAIKUCOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2O/c7-5-3-1-2-4-6(5,8)9-5/h1-4H.
What are the key properties of 1,6-dichloro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
1,6-dichloro-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 163.00 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dichloro-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 141105328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).