(6R)-3-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene

C6H5ClO — CID 175140307

IUPAC(6R)-3-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESClC1=CC2O[C@@H]2C=C1
InChIInChI=1S/C6H5ClO/c7-4-1-2-5-6(3-4)8-5/h1-3,5-6H/t5-,6?/m1/s1
InChIKeyAOZSNOQFMGCYRK-LWOQYNTDSA-N
MW128.56 g/mol
LogP1.45
Rot. Bonds

About (6R)-3-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene

(6R)-3-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 175140307) has the molecular formula C6H5ClO and a molecular weight of 128.56 g/mol. Its IUPAC name is (6R)-3-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name(6R)-3-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID175140307
Molecular FormulaC6H5ClO
Molecular Weight128.56 g/mol
Exact Mass128.00
IUPAC Name(6R)-3-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESClC1=CC2O[C@@H]2C=C1
InChIInChI=1S/C6H5ClO/c7-4-1-2-5-6(3-4)8-5/h1-3,5-6H/t5-,6?/m1/s1
InChIKeyAOZSNOQFMGCYRK-LWOQYNTDSA-N
XLogP1.45
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.56
LogP ≤ 51.45
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 (6R)-3-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of (6R)-3-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 175140307) is (6R)-3-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for (6R)-3-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for (6R)-3-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene is ClC1=CC2O[C@@H]2C=C1.
What is the InChIKey of (6R)-3-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is AOZSNOQFMGCYRK-LWOQYNTDSA-N. The full InChI is InChI=1S/C6H5ClO/c7-4-1-2-5-6(3-4)8-5/h1-3,5-6H/t5-,6?/m1/s1.
What are the key properties of (6R)-3-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
(6R)-3-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 128.56 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 175140307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).