3-chloro-1,6-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene

C8H9ClO — CID 141051225

IUPAC3-chloro-1,6-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCC12C=CC(Cl)=CC1(C)O2
InChIInChI=1S/C8H9ClO/c1-7-4-3-6(9)5-8(7,2)10-7/h3-5H,1-2H3
InChIKeyLAVMTXYXMVAWFR-UHFFFAOYSA-N
MW156.61 g/mol
LogP2.23
Rot. Bonds

About 3-chloro-1,6-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene

3-chloro-1,6-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 141051225) has the molecular formula C8H9ClO and a molecular weight of 156.61 g/mol. Its IUPAC name is 3-chloro-1,6-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name3-chloro-1,6-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID141051225
Molecular FormulaC8H9ClO
Molecular Weight156.61 g/mol
Exact Mass156.03
IUPAC Name3-chloro-1,6-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCC12C=CC(Cl)=CC1(C)O2
InChIInChI=1S/C8H9ClO/c1-7-4-3-6(9)5-8(7,2)10-7/h3-5H,1-2H3
InChIKeyLAVMTXYXMVAWFR-UHFFFAOYSA-N
XLogP2.23
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.61
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,6-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 3-chloro-1,6-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 141051225) is 3-chloro-1,6-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 3-chloro-1,6-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 3-chloro-1,6-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene is CC12C=CC(Cl)=CC1(C)O2.
What is the InChIKey of 3-chloro-1,6-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is LAVMTXYXMVAWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO/c1-7-4-3-6(9)5-8(7,2)10-7/h3-5H,1-2H3.
What are the key properties of 3-chloro-1,6-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
3-chloro-1,6-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 156.61 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,6-dimethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 141051225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).