5-chloro-1-oxaspiro[2.5]octa-4,7-dien-6-one

C7H5ClO2 — CID 101026405

IUPAC5-chloro-1-oxaspiro[2.5]octa-4,7-dien-6-one
SMILESO=C1C=CC2(C=C1Cl)CO2
InChIInChI=1S/C7H5ClO2/c8-5-3-7(4-10-7)2-1-6(5)9/h1-3H,4H2
InChIKeyPOAOJFPADYZQQI-UHFFFAOYSA-N
MW156.57 g/mol
LogP1.02
Rot. Bonds

About 5-chloro-1-oxaspiro[2.5]octa-4,7-dien-6-one

5-chloro-1-oxaspiro[2.5]octa-4,7-dien-6-one (PubChem CID 101026405) has the molecular formula C7H5ClO2 and a molecular weight of 156.57 g/mol. Its IUPAC name is 5-chloro-1-oxaspiro[2.5]octa-4,7-dien-6-one.

Molecular Properties

Compound Name5-chloro-1-oxaspiro[2.5]octa-4,7-dien-6-one
PubChem CID101026405
Molecular FormulaC7H5ClO2
Molecular Weight156.57 g/mol
Exact Mass156.00
IUPAC Name5-chloro-1-oxaspiro[2.5]octa-4,7-dien-6-one
SMILESO=C1C=CC2(C=C1Cl)CO2
InChIInChI=1S/C7H5ClO2/c8-5-3-7(4-10-7)2-1-6(5)9/h1-3H,4H2
InChIKeyPOAOJFPADYZQQI-UHFFFAOYSA-N
XLogP1.02
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.57
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-chloro-1-oxaspiro[2.5]octa-4,7-dien-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-oxaspiro[2.5]octa-4,7-dien-6-one?
The IUPAC name of 5-chloro-1-oxaspiro[2.5]octa-4,7-dien-6-one (CID 101026405) is 5-chloro-1-oxaspiro[2.5]octa-4,7-dien-6-one.
What is the SMILES notation for 5-chloro-1-oxaspiro[2.5]octa-4,7-dien-6-one?
The canonical SMILES for 5-chloro-1-oxaspiro[2.5]octa-4,7-dien-6-one is O=C1C=CC2(C=C1Cl)CO2.
What is the InChIKey of 5-chloro-1-oxaspiro[2.5]octa-4,7-dien-6-one?
The InChIKey is POAOJFPADYZQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO2/c8-5-3-7(4-10-7)2-1-6(5)9/h1-3H,4H2.
What are the key properties of 5-chloro-1-oxaspiro[2.5]octa-4,7-dien-6-one?
5-chloro-1-oxaspiro[2.5]octa-4,7-dien-6-one has a molecular weight of 156.57 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-oxaspiro[2.5]octa-4,7-dien-6-one is sourced from PubChem (CID 101026405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).