bicyclo[3.1.0]hexane-2,4-dione;hydrochloride

C6H7ClO2 — CID 143148645

IUPACbicyclo[3.1.0]hexane-2,4-dione;hydrochloride
SMILESCl.O=C1CC(=O)C2CC12
InChIInChI=1S/C6H6O2.ClH/c7-5-2-6(8)4-1-3(4)5;/h3-4H,1-2H2;1H
InChIKeyJCHMCSJPVWSTMD-UHFFFAOYSA-N
MW146.57 g/mol
LogP0.59
Rot. Bonds

About bicyclo[3.1.0]hexane-2,4-dione;hydrochloride

bicyclo[3.1.0]hexane-2,4-dione;hydrochloride (PubChem CID 143148645) has the molecular formula C6H7ClO2 and a molecular weight of 146.57 g/mol. Its IUPAC name is bicyclo[3.1.0]hexane-2,4-dione;hydrochloride.

Molecular Properties

Compound Namebicyclo[3.1.0]hexane-2,4-dione;hydrochloride
PubChem CID143148645
Molecular FormulaC6H7ClO2
Molecular Weight146.57 g/mol
Exact Mass146.01
IUPAC Namebicyclo[3.1.0]hexane-2,4-dione;hydrochloride
SMILESCl.O=C1CC(=O)C2CC12
InChIInChI=1S/C6H6O2.ClH/c7-5-2-6(8)4-1-3(4)5;/h3-4H,1-2H2;1H
InChIKeyJCHMCSJPVWSTMD-UHFFFAOYSA-N
XLogP0.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.57
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze bicyclo[3.1.0]hexane-2,4-dione;hydrochloride 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 bicyclo[3.1.0]hexane-2,4-dione;hydrochloride?
The IUPAC name of bicyclo[3.1.0]hexane-2,4-dione;hydrochloride (CID 143148645) is bicyclo[3.1.0]hexane-2,4-dione;hydrochloride.
What is the SMILES notation for bicyclo[3.1.0]hexane-2,4-dione;hydrochloride?
The canonical SMILES for bicyclo[3.1.0]hexane-2,4-dione;hydrochloride is Cl.O=C1CC(=O)C2CC12.
What is the InChIKey of bicyclo[3.1.0]hexane-2,4-dione;hydrochloride?
The InChIKey is JCHMCSJPVWSTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.ClH/c7-5-2-6(8)4-1-3(4)5;/h3-4H,1-2H2;1H.
What are the key properties of bicyclo[3.1.0]hexane-2,4-dione;hydrochloride?
bicyclo[3.1.0]hexane-2,4-dione;hydrochloride has a molecular weight of 146.57 g/mol, XLogP of 0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexane-2,4-dione;hydrochloride is sourced from PubChem (CID 143148645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).